From ca51f2fd633dd5277a1496f4bdc2772bba206f12 Mon Sep 17 00:00:00 2001 From: vbonat Date: Wed, 10 Mar 2021 14:13:42 +0000 Subject: [PATCH 01/15] Clickable link to wconfig is not working --- wfGenes_exe/blueglue.ipynb | 117 +++++++++++++++++++++++-------------- 1 file changed, 74 insertions(+), 43 deletions(-) diff --git a/wfGenes_exe/blueglue.ipynb b/wfGenes_exe/blueglue.ipynb index 33ddd69..faaa8ce 100644 --- a/wfGenes_exe/blueglue.ipynb +++ b/wfGenes_exe/blueglue.ipynb @@ -2,6 +2,7 @@ "cells": [ { "cell_type": "markdown", + "id": "durable-morrison", "metadata": {}, "source": [ "# Jupyter Lab Test for WGenes" @@ -9,6 +10,7 @@ }, { "cell_type": "markdown", + "id": "referenced-detail", "metadata": { "tags": [] }, @@ -19,13 +21,14 @@ { "cell_type": "code", "execution_count": 1, + "id": "unlikely-falls", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "[{'base_url': '/', 'hostname': 'localhost', 'notebook_dir': '/home/mehdi', 'password': False, 'pid': 2890132, 'port': 8888, 'secure': False, 'sock': '', 'token': 'f2b9123e15c5dbb867577519f5f15fba6ef59c82c8883ef2', 'url': 'http://localhost:8888/'}]\n" + "[]\n" ] } ], @@ -38,6 +41,7 @@ { "cell_type": "code", "execution_count": 2, + "id": "soviet-longitude", "metadata": { "tags": [] }, @@ -45,7 +49,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "173abd1bc678438f86afdf2561a1977a", + "model_id": "7bb837afaf174c299c7405eaacdfa72b", "version_major": 2, "version_minor": 0 }, @@ -59,7 +63,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "9041177beb5b427dae4a60762afc9936", + "model_id": "46a933d4e5b048b6a34f1a405e2f46c5", "version_major": 2, "version_minor": 0 }, @@ -73,12 +77,12 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "c060c3a5e12f4f6e90a73e8b4fe7f147", + "model_id": "12da78f714b74671b1584af4d5652ad8", "version_major": 2, "version_minor": 0 }, "text/plain": [ - "SelectMultiple(description='Choose a model:', index=(0,), options=('all', 'FireWorks', 'SimStack', 'DASK…" + "SelectMultiple(description='Choose a model:', index=(0,), options=('all', 'FireWorks', 'SimStack', 'Dask…" ] }, "metadata": {}, @@ -87,7 +91,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "ba4f1f486eed432392be43e3a859c3f8", + "model_id": "f63232ba31984fedb7d1376b0a7e58f2", "version_major": 2, "version_minor": 0 }, @@ -101,7 +105,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "9a35307dcb34431a8efdd9b00e6061db", + "model_id": "72b16446b8c2476f961307ce3e13202d", "version_major": 2, "version_minor": 0 }, @@ -125,7 +129,7 @@ "\n", "style = {'description_width': 'initial'}\n", "model = widgets.SelectMultiple(\n", - " options=['all', 'FireWorks', 'SimStack', 'DASK', 'PARSL'],\n", + " options=['all', 'FireWorks', 'SimStack', 'Dask', 'Parsl'],\n", " value=['all'],\n", " #rows=10,\n", " description='Choose a model:',\n", @@ -159,10 +163,8 @@ "display(button, output)\n", "\n", "#Prepare args to wgenerator\n", - "def prepare_args(model, config, input):\n", - " models = ''\n", - " for item in model.value:\n", - " models = models + ' ' + item \n", + "def prepare_args(config, input):\n", + " \n", " args = {'workflowconfig' : config.selected, 'inputpath': inputp.selected_path , 'wms':'all'}\n", " return args\n", "\n", @@ -190,62 +192,91 @@ " \n", " #Clear cell output\n", " for i in range(10):\n", - " clear_output(wait=True) \n", - " args = prepare_args(model, config, inputp)\n", + " clear_output(wait=True)\n", + " \n", + " args = prepare_args(config, inputp)\n", " png = run_wgenerator(args)\n", " display_graph(png)\n", " \n", " \n", - "button.on_click(on_button_clicked)\n", - "\n", - "#Create branch in the GIT repository, named blueglue" + "button.on_click(on_button_clicked)\n" ] }, { "cell_type": "markdown", + "id": "grave-organ", "metadata": {}, "source": [ - "Edit the [WConfig](intro_examples/foreach_sample/input/wconfig.yaml) file for altering the graph " + "Edit the [WConfig](intro_examples/foreach_sample/wconfig.yaml) file for altering the graph" ] }, { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - }, - { - "cell_type": "code", - "execution_count": null, + "cell_type": "markdown", + "id": "several-fleece", "metadata": {}, - "outputs": [], - "source": [] + "source": [ + "This one works, but in a new window [WConfig](/lab/tree/wfgenes/intro_examples/foreach_sample/wconfig.yaml)" + ] }, { "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] + "execution_count": 47, + "id": "civilian-carnival", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "/home/vagner/work/wfgenes/intro_examples/multihith/workflow_version_1.json\n" + ] + } + ], + "source": [ + "print(config.selected)" + ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 48, + "id": "fantastic-airport", "metadata": {}, - "outputs": [], - "source": [] + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "/home/vagner/work/wfgenes/wfGenes_exe\n" + ] + }, + { + "data": { + "text/html": [ + "/home/vagner/work/wfgenes/intro_examples/multihith/workflow_version_1.json
" + ], + "text/plain": [ + "/home/vagner/work/wfgenes/intro_examples/multihith/workflow_version_1.json" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "from IPython.display import FileLink, FileLinks\n", + "current_path = os.getcwd()\n", + "print(current_path)\n", + "path = FileLink(config.selected)\n", + "display(path)\n", + "#wfgenes/intro_examples/foreach_sample/wconfig.yaml" + ] }, { "cell_type": "code", "execution_count": null, + "id": "roman-moment", "metadata": {}, "outputs": [], "source": [] -- GitLab From c935328763444b4eacddb7d4a55c36cd1df405f5 Mon Sep 17 00:00:00 2001 From: "mehdi.roozmeh" Date: Mon, 15 Mar 2021 11:56:05 +0100 Subject: [PATCH 02/15] Local commit between switches --- .vscode/settings.json | 10 +++++++++- wfGenes_exe/blueglue.ipynb | 25 ++++++++++++------------- wfGenes_exe/dask_wfgenes.py | 19 +++++++++++++------ wfGenes_exe/parsl_wfgenes.py | 11 +++++++---- 4 files changed, 41 insertions(+), 24 deletions(-) diff --git a/.vscode/settings.json b/.vscode/settings.json index 16fd59d..9f67a18 100644 --- a/.vscode/settings.json +++ b/.vscode/settings.json @@ -1,4 +1,12 @@ { "python.pythonPath": "/home/mehdi/tools/anaconda3/envs/myenv/bin/python", - "jupyter.jupyterServerType": "remote" + "jupyter.jupyterServerType": "remote", + "cSpell.words": [ + "config", + "dot", + "len", + "name", + "num", + "split" + ] } \ No newline at end of file diff --git a/wfGenes_exe/blueglue.ipynb b/wfGenes_exe/blueglue.ipynb index 33ddd69..78391ab 100644 --- a/wfGenes_exe/blueglue.ipynb +++ b/wfGenes_exe/blueglue.ipynb @@ -18,14 +18,14 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 15, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "[{'base_url': '/', 'hostname': 'localhost', 'notebook_dir': '/home/mehdi', 'password': False, 'pid': 2890132, 'port': 8888, 'secure': False, 'sock': '', 'token': 'f2b9123e15c5dbb867577519f5f15fba6ef59c82c8883ef2', 'url': 'http://localhost:8888/'}]\n" + "[{'base_url': '/', 'hostname': 'localhost', 'notebook_dir': '/home/mehdi', 'password': False, 'pid': 3033257, 'port': 8888, 'secure': False, 'sock': '', 'token': 'ceb06ae0f639f3617fa506ec9832402f19a861eacdda15b5', 'url': 'http://localhost:8888/'}]\n" ] } ], @@ -37,7 +37,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 16, "metadata": { "tags": [] }, @@ -45,7 +45,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "173abd1bc678438f86afdf2561a1977a", + "model_id": "f38e0158edfc47eab9cdbba23e1b332f", "version_major": 2, "version_minor": 0 }, @@ -59,7 +59,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "9041177beb5b427dae4a60762afc9936", + "model_id": "aaf95512ed2d4a5b86176dd64dd6fc56", "version_major": 2, "version_minor": 0 }, @@ -73,12 +73,12 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "c060c3a5e12f4f6e90a73e8b4fe7f147", + "model_id": "e88d2ca15f6d4c54b9408d078a215ca5", "version_major": 2, "version_minor": 0 }, "text/plain": [ - "SelectMultiple(description='Choose a model:', index=(0,), options=('all', 'FireWorks', 'SimStack', 'DASK…" + "SelectMultiple(description='Choose a model:', index=(0,), options=('all', 'FireWorks', 'SimStack', 'Dask…" ] }, "metadata": {}, @@ -87,7 +87,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "ba4f1f486eed432392be43e3a859c3f8", + "model_id": "33e03263bcbf4f618dab4870a6d729fe", "version_major": 2, "version_minor": 0 }, @@ -101,7 +101,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "9a35307dcb34431a8efdd9b00e6061db", + "model_id": "a8b2f788f28645788f91a8d3a3fb00eb", "version_major": 2, "version_minor": 0 }, @@ -125,7 +125,7 @@ "\n", "style = {'description_width': 'initial'}\n", "model = widgets.SelectMultiple(\n", - " options=['all', 'FireWorks', 'SimStack', 'DASK', 'PARSL'],\n", + " options=['all', 'FireWorks', 'SimStack', 'Dask', 'Parsl'],\n", " value=['all'],\n", " #rows=10,\n", " description='Choose a model:',\n", @@ -160,9 +160,7 @@ "\n", "#Prepare args to wgenerator\n", "def prepare_args(model, config, input):\n", - " models = ''\n", - " for item in model.value:\n", - " models = models + ' ' + item \n", + " \n", " args = {'workflowconfig' : config.selected, 'inputpath': inputp.selected_path , 'wms':'all'}\n", " return args\n", "\n", @@ -192,6 +190,7 @@ " for i in range(10):\n", " clear_output(wait=True) \n", " args = prepare_args(model, config, inputp)\n", + " print()\n", " png = run_wgenerator(args)\n", " display_graph(png)\n", " \n", diff --git a/wfGenes_exe/dask_wfgenes.py b/wfGenes_exe/dask_wfgenes.py index 0353921..d6f9594 100644 --- a/wfGenes_exe/dask_wfgenes.py +++ b/wfGenes_exe/dask_wfgenes.py @@ -99,7 +99,8 @@ class DaskwfGenes(BasewfGenes): self.len_outputs=len(self.outputs[i][j]) for k in range(self.len_inputs): # Cache variables inside loop k loop - self.input_k = self.inputs[i][j][k] + input_k = self.inputs[i][j][k] + inputs = self.inputs_py[i][j][k] self.inputs_nodup_k= self.inputs_nodup[i][j][k] self.inputs_global_nodup_k= self.inputs_global_nodup[i][j][k] self.inputs_no_locdep_k= self.inputs_no_locdep[i][j][k][0] @@ -108,8 +109,8 @@ class DaskwfGenes(BasewfGenes): if self.inputs_global_nodup_k != 'global_duplicate' and self.inputs_nodup_k!= 'duplicate' and self.inputs_no_locdep_k!= 'inner_dependent' and input_gdependent == False: # Load self.inputs self.wfg_dask += '\n'+ self.indent +'#Read Input #' + str(k +1) +' from subroutine #' + str(j + 1) + ' in routine #' + str(i) + '\n' - self.wfg_dask += self.indent + "yaml_stream = open('" + self.input_k + ".yaml', 'r')\n" - self.wfg_dask += self.indent + self.input_k + " = yaml.load(yaml_stream, Loader=yaml.Loader)\n\n" + self.wfg_dask += self.indent + "yaml_stream = open('" + input_k + ".yaml', 'r')\n" + self.wfg_dask += self.indent + inputs + " = yaml.load(yaml_stream, Loader=yaml.Loader)\n\n" self.wfg_dask += '\n' + self.indent + 'end_memtime = time.time()' for i in range(self.routine_number): @@ -278,10 +279,12 @@ class DaskwfGenes(BasewfGenes): def write_arguments(self, lazy_str, i , j): """ Writing argument list for a module call""" self.len_inputs = len(self.inputs[i][j]) + if self.len_inputs == 0: + self.wfg_dask += ')' for k in range(self.len_inputs): # Writing arguments of each function # Cache variables inside loop k loop - inputs = self.inputs[i][j][k] + inputs = self.inputs_py[i][j][k] inputs_nodup_k= self.inputs_nodup[i][j][k] inputs_no_locdep_k= self.inputs_no_locdep[i][j][k][0] input_gdependent = self.inputs_links[i][j][k][0].isnumeric() @@ -315,6 +318,9 @@ class DaskwfGenes(BasewfGenes): # Rewrite the value if it is split arry func_gloab_dep = self.foreach_output[i][j][0] + + + # Writing arguments - 4 different scenarios if inputs_no_locdep_k != 'inner_dependent' and input_gdependent == False : #1 No dependency at all @@ -362,7 +368,8 @@ class DaskwfGenes(BasewfGenes): elif k == self.len_inputs - 1: self.wfg_dask += argument_key+lazy_str + inputs self.wfg_dask += ' )' - + + @@ -378,4 +385,4 @@ class DaskwfGenes(BasewfGenes): - \ No newline at end of file + diff --git a/wfGenes_exe/parsl_wfgenes.py b/wfGenes_exe/parsl_wfgenes.py index 6f863c9..392b5ce 100644 --- a/wfGenes_exe/parsl_wfgenes.py +++ b/wfGenes_exe/parsl_wfgenes.py @@ -92,7 +92,8 @@ class ParslwfGenes(BasewfGenes): self.len_outputs=len(self.outputs[i][j]) for k in range(self.len_inputs): # Cache variables inside loop k loop - self.input_k = self.inputs[i][j][k] + input_k = self.inputs[i][j][k] + inputs = self.inputs_py[i][j][k] self.inputs_nodup_k= self.inputs_nodup[i][j][k] self.inputs_global_nodup_k= self.inputs_global_nodup[i][j][k] self.inputs_no_locdep_k= self.inputs_no_locdep[i][j][k][0] @@ -101,8 +102,8 @@ class ParslwfGenes(BasewfGenes): if self.inputs_global_nodup_k != 'global_duplicate' and self.inputs_nodup_k!= 'duplicate' and self.inputs_no_locdep_k!= 'inner_dependent' and input_gdependent == False: # Load self.inputs self.wfg_parsl += '\n'+ self.indent +'#Read Input #' + str(k + 1) + 'from subroutine #' + str(j + 1) + ' in routine #' + str(i) + '\n' - self.wfg_parsl += self.indent+"yaml_stream = open('" + self.input_k + ".yaml', 'r')\n" - self.wfg_parsl += self.indent + self.input_k + " = yaml.load(yaml_stream, Loader=yaml.Loader)\n\n" + self.wfg_parsl += self.indent+"yaml_stream = open('" + input_k + ".yaml', 'r')\n" + self.wfg_parsl += self.indent + inputs + " = yaml.load(yaml_stream, Loader=yaml.Loader)\n\n" self.wfg_parsl += "\n"+ self.indent+"end_memtime = time.time()" # Start of computation phase @@ -193,7 +194,7 @@ class ParslwfGenes(BasewfGenes): func_waiting = False # Temporarily Set func_waiting to False input_slice = '' elif self.func_module == 'MERGE' and self.func_builtin != 'FOREACH': - self.wfg_parsl += '\n'+self.indent +lazy_str+ self.outputs[i][j][0] + ' = ' +self.func_module+'(' + self.wfg_parsl += '\n'+self.indent +lazy_str+ self.outputs_py[i][j][0] + ' = ' +self.func_module+'(' func_done.append([i ,j]) # Append implemented module func_waiting = False # Temporarily Set func_waiting to False input_slice = '' @@ -243,6 +244,8 @@ class ParslwfGenes(BasewfGenes): def write_arguments(self, lazy_str, i , j): """ Writing argument list for a module call""" self.len_inputs = len(self.inputs[i][j]) + if self.len_inputs == 0: + self.wfg_parsl += ')' for k in range(self.len_inputs): # Writing arguments of each function # Cache variables inside loop k loop -- GitLab From 22431d9e03f8b0732936362bf43f9d489e29faa9 Mon Sep 17 00:00:00 2001 From: vbonat Date: Thu, 17 Jun 2021 13:21:46 +0000 Subject: [PATCH 03/15] set path not resolved for jupyter --- .gitignore | 3 + .vscode/launch cluster.json | 117 - .vscode/launch.json | 140 - .vscode/settings.json | 4 - BlueGlue.md | 38 + intro_examples/{ => foreach_sample}/README.md | 2 +- .../foreach_sample/inputs/data.yaml | 21 +- .../__pycache__/myfunctions.cpython-37.pyc | Bin 1037 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intro_examples/rgg/lib/my_function_1.py | 16 + intro_examples/rgg/rdag.yaml | 19 + intro_examples/rgg/rdag_1000.yaml | 4318 + intro_examples/rgg/rdag_10000.json | 70728 +++++++ intro_examples/rgg/rdag_10000.yaml | 34435 +++ intro_examples/rgg/run_model.py | 43 + .../runinfo/000/frontera_htex/interchange.log | 6 + intro_examples/rgg/runinfo/000/parsl.log | 1395 + .../000/submit_scripts/parsl.slurm..stdout | 2 + .../000/submit_scripts/parsl.slurm.stderr | 30 + .../000/submit_scripts/parsl.slurm.submit | 36 + intro_examples/rgg/sbatch_script.sh | 19 + intro_examples/rgg/wconfig.yaml | 143414 +++++++++++++ .../node_10001_8144/DOT/node_10001_8144.dot | 115113 ++++++++++ .../node_10001_8144/DOT/node_10001_8144.pdf | Bin 0 -> 1892353 bytes .../node_10001_8144/DOT/node_10001_8144.png | Bin 0 -> 688523 bytes .../Dask/node_10001_8144_dask.py | 30084 +++ .../FireWorks/node_10001_8144.yaml | 162164 +++++++++++++++ .../Parsl/node_10001_8144_parsl.py | 30122 +++ .../Dask/node_10001_8144_unbalanced_dask.py | 30083 +++ .../FireWorks/node_10001_8144_unbalanced.yaml | 162164 +++++++++++++++ .../Parsl/node_10001_8144_unbalanced_parsl.py | 30119 +++ .../node_10001_8144_unbalanced_100_parsl.py | 30115 +++ .../node_1001_1105/DOT/node_1001_1105.dot | 12306 ++ .../node_1001_1105/DOT/node_1001_1105.pdf | Bin 0 -> 285555 bytes .../node_1001_1105/DOT/node_1001_1105.png | Bin 0 -> 4177611 bytes .../Dask/node_1001_1105_dask.py | 3088 + .../FireWorks/node_1001_1105.yaml | 17127 ++ .../Parsl/node_1001_1105_parsl.py | 3126 + .../simple_workflow/inputs/message.yaml | 1 + .../simple_workflow/lib/my_functions.py | 12 + intro_examples/simple_workflow/testscript | 3 + .../simple_workflow/wconfig_simple.yaml | 42 + .../simple_workflow/DOT/simple_workflow.dot | 35 + .../simple_workflow/DOT/simple_workflow.pdf | Bin 0 -> 7516 bytes .../simple_workflow/DOT/simple_workflow.png | Bin 0 -> 17566 bytes wfGenes_exe/blueglue.ipynb | 221 +- wfGenes_exe/{auxiliary.py => blueglue.py} | 4 +- wfGenes_exe/blueglue.yml | 70 + wfGenes_exe/clean_wfgenes.py | 2 +- wfGenes_exe/dask_executor.cfg | 9 + wfGenes_exe/dask_import.cfg | 12 + wfGenes_exe/dask_wfgenes.py | 432 +- wfGenes_exe/dot_wfgenes.py | 51 +- wfGenes_exe/executor_arg_parser.cfg | 9 + wfGenes_exe/fireworks_wfgenes.py | 118 +- wfGenes_exe/initial_wfgenes.py | 89 +- wfGenes_exe/parsl_config.cfg | 82 +- wfGenes_exe/parsl_import.cfg | 7 +- wfGenes_exe/parsl_wfgenes.py | 324 +- wfGenes_exe/performance_test.ipynb | 329 + wfGenes_exe/pywrapper_wfgenes.py | 140 +- wfGenes_exe/rgg_to_wconfig.py | 76 + wfGenes_exe/run_pywrapper.py | 11 + wfGenes_exe/setenv.sh | 5 +- wfGenes_exe/setenv_cluster.sh | 23 + wfGenes_exe/simstack_wfgenes.py | 21 +- wfGenes_exe/wconfig_schema.json | 32 +- wfGenes_exe/wgenerator.py | 75 +- 125 files changed, 886067 insertions(+), 1015 deletions(-) delete mode 100644 .vscode/launch cluster.json delete mode 100644 .vscode/launch.json delete mode 100644 .vscode/settings.json create mode 100644 BlueGlue.md rename intro_examples/{ => foreach_sample}/README.md (89%) delete mode 100644 intro_examples/foreach_sample/lib/__pycache__/myfunctions.cpython-37.pyc delete mode 100644 intro_examples/foreach_sample/lib/__pycache__/myfunctions.cpython-38.pyc create mode 100644 intro_examples/model_interface.ipynb create mode 100644 intro_examples/multihith/output/energy_slab_ver_2/DASK/energy_slab_ver_2_dask.py create mode 100644 intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.dot create mode 100644 intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.pdf create mode 100644 intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.png create mode 100644 intro_examples/multihith/output/energy_slab_ver_2/PARSL/energy_slab_ver_2_parsl.py create mode 100644 intro_examples/multihith/output/energy_slab_ver_2/firework/energy_slab_ver_2.yaml create mode 100644 intro_examples/multihith/output/energy_slab_ver_2/simstack/simstack.xml 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(98%) create mode 100644 wfGenes_exe/blueglue.yml create mode 100644 wfGenes_exe/dask_executor.cfg create mode 100644 wfGenes_exe/dask_import.cfg create mode 100644 wfGenes_exe/executor_arg_parser.cfg create mode 100644 wfGenes_exe/performance_test.ipynb create mode 100644 wfGenes_exe/rgg_to_wconfig.py create mode 100644 wfGenes_exe/run_pywrapper.py create mode 100644 wfGenes_exe/setenv_cluster.sh diff --git a/.gitignore b/.gitignore index aee1e3a..fa4bbfb 100644 --- a/.gitignore +++ b/.gitignore @@ -1,2 +1,5 @@ __pycache__/ .ipynb_checkpoints +.ip* +.vscode + diff --git a/.vscode/launch cluster.json b/.vscode/launch cluster.json deleted file mode 100644 index fc1b0d1..0000000 --- a/.vscode/launch cluster.json +++ /dev/null @@ -1,117 +0,0 @@ -{ - // Use IntelliSense to learn about possible attributes. - // Hover to view descriptions of existing attributes. - // For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387 - "version": "0.2.0", - "configurations": [ - - - { - "name": "Python: run_coffee", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/coffee-wf/output/wfgenes_coffee/DASK/wfgenes_coffee_DASK.py", - "cwd": "${workspaceRoot}/intro_examples/coffee-wf/", - "args": [], - "console": "integratedTerminal" - }, - - { - "name": "Python: run_multihith", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/multihith/output/energy_slab_ver_2/DASK/energy_slab_ver_2_DASK.py", - "cwd": "${workspaceRoot}/intro_examples/multihith/runtime_input/adsorption_slab_version_2", - "args": [], - "console": "integratedTerminal" - }, - - - - { - "name": "Python: run_foreach", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/foreach_sample/output/foreach_sample/PARSL/foreach_sample_parsl.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample/input", - "args": [], - "console": "integratedTerminal" - }, - - { - "name": "Python: run_simple_test", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/foreach_sample/output/simple_test/DASK/simple_test_DASK.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample/input", - "args": [], - "console": "integratedTerminal" - }, - - { - "name": "Python: run_multihith", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/multihith/output/energy_slab_ver_2/DASK/energy_slab_ver_2_DASK.py", - "cwd": "${workspaceRoot}/intro_examples/multihith/runtime_input/adsorption_slab_version_2", - "args": [], - "console": "integratedTerminal" - }, - - - { - "name": "Python: foreach_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/foreach_sample/input/wconfig.yaml", "--inputpath","${workspaceRoot}/intro_examples/foreach_sample/input/","--outputpath","output", "--wms", "all"], - "console": "integratedTerminal" - }, - - { - "name": "Python: simple_test_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/foreach_sample/input/wconfig_simple.yaml", "--inputpath","${workspaceRoot}/intro_examples/foreach_sample/input/","--outputpath","output", "--wms", "all"], - "console": "integratedTerminal" - }, - - { - "name": "Python: slab_ver_2_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/multihith", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/multihith/workflow_version_2.json", "--inputpath","${workspaceRoot}/intro_examples/multihith/runtime_input/adsorption_slab_version_2/","--outputpath","output", "--wms", "all"], - "console": "integratedTerminal" - }, - - { - "name": "Python: coffee_example_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/coffee-wf", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/coffee-wf/wconfig.yaml", "--inputpath","${workspaceRoot}/intro_examples/coffee-wf/","--outputpath","output", "--wms", "all"], - "console": "integratedTerminal" - } - - { - "name": "Python: wfGenes_unittest", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/test/wfgenes_test.py", - "cwd": "${workspaceRoot}/wfGenes_exe", - "args": ["-v"], - "console": "integratedTerminal" - } - - - - - - ] -} \ No newline at end of file diff --git a/.vscode/launch.json b/.vscode/launch.json deleted file mode 100644 index 3307803..0000000 --- a/.vscode/launch.json +++ /dev/null @@ -1,140 +0,0 @@ -{ - // Use IntelliSense to learn about possible attributes. - // Hover to view descriptions of existing attributes. - // For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387 - "version": "0.2.0", - "configurations": [ - - - { - "name": "Python: blueglue", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/blueglue.py", - "cwd": "", - "args": [], - "console": "integratedTerminal" - }, - - - - { - "name": "Python: run_multihith", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/multihith/output/energy_slab_ver_2/DASK/energy_slab_ver_2_dask.py", - "cwd": "${workspaceRoot}/intro_examples/multihith/runtime_input/adsorption_slab_version_2", - "args": [], - "console": "integratedTerminal" - }, - - { - "name": "Python: run_parallel_path", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/parallel_path/output/parallel_path/DASK/parallel_path_dask.py", - "cwd": "${workspaceRoot}/intro_examples/parallel_path/input", - "args": [], - "console": "integratedTerminal" - }, - - - { - "name": "Python: run_foreach", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/foreach_sample/output/foreach_sample/DASK/foreach_sample_dask.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample/input", - "args": [], - "console": "integratedTerminal" - }, - - { - "name": "Python: run_simple_test", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/foreach_sample/output/simple_test/DASK/simple_test_dask.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample/input", - "args": [], - "console": "integratedTerminal" - }, - - { - "name": "Python: run_multihith", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/intro_examples/multihith/output/paralle_path/DASK/energy_slab_ver_2_dask.py", - "cwd": "${workspaceRoot}/intro_examples/multihith/runtime_input/adsorption_slab_version_2", - "args": [], - "console": "integratedTerminal" - }, - - { - "name": "Python: catalyst", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/multihith", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/multihith/wconfig-orroercat-full.yaml", "--inputpath","${workspaceRoot}/intro_examples/multihith/inputs/inputs-orroercat", "--wms", "all"], - "console": "integratedTerminal" - }, - - - { - "name": "Python_1: foreach_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/foreach_sample/wconfig.yaml", "--inputpath","${workspaceRoot}/intro_examples/foreach_sample/inputs/", "--wms", "Dask"], - "console": "integratedTerminal" - }, - - { - "name": "Python: paralle_path_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/parallel_path", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/parallel_path/iwconfig.yaml", "--inputpath","${workspaceRoot}/intro_examples/parallel_path/inputs/","--outputpath","output", "--wms", "all"], - "console": "integratedTerminal" - }, - - { - "name": "Python: simple_test_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/foreach_sample", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/foreach_sample/input/wconfig_simple.yaml", "--inputpath","${workspaceRoot}/intro_examples/foreach_sample/input/","--outputpath","output", "--wms", "all"], - "console": "integratedTerminal" - }, - - { - "name": "Python: slab_ver_2_generation", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/wfGenes_exe/wgenerator.py", - "cwd": "${workspaceRoot}/intro_examples/multihith", - "args": ["--workflowconfig", "${workspaceRoot}/intro_examples/multihith/workflow_version_2.yaml", "--inputpath","${workspaceRoot}/intro_examples/multihith/inputs/inputs_slab_version_2/", "--wms", "all"], - "console": "integratedTerminal" - }, - - - - { - "name": "Python: wfGenes_unittest", - "type": "python", - "request": "launch", - "program": "${workspaceRoot}/test/wfgenes_test.py", - "cwd": "${workspaceRoot}/wfGenes_exe", - "args": ["-v"], - "console": "integratedTerminal" - } - - - - - - ] -} \ No newline at end of file diff --git a/.vscode/settings.json b/.vscode/settings.json deleted file mode 100644 index 16fd59d..0000000 --- a/.vscode/settings.json +++ /dev/null @@ -1,4 +0,0 @@ -{ - "python.pythonPath": "/home/mehdi/tools/anaconda3/envs/myenv/bin/python", - "jupyter.jupyterServerType": "remote" -} \ No newline at end of file diff --git a/BlueGlue.md b/BlueGlue.md new file mode 100644 index 0000000..e90e65e --- /dev/null +++ b/BlueGlue.md @@ -0,0 +1,38 @@ +### Table of Content + + + + +[ 1. Blueglue](#Blueglue) +[ 2. How it works](#How-it-works) +[ 3. Get Started](#Get-Started) +[ 4. References](#References) + +### 1. Blueglue: + + +Blueglue is a user interface for WGenerator [1] (workflow generator). Its purpose is to present a simple and intuitive interface to generate and visualize workflow graphs. Blueglue runs on the web-based interactive development environment JupyterLab, which doesn't require any software installation from the user side. With this interface it is possible to upload a configuration file and visualize the results on a Jupyter notebook. + +### 2. How it works: + + +JupyterLab is a powerful tool that can interpret many file formats such as python, html and markdown [2]. It provides a series built in widgets written in python for user interfaces, like buttons and clickable links. The workflow graphs are generated by the WGenerator [1] system, which is written in python. Blueglue is mainly written in python as well, but also uses features from markdown and HTML, the code was developed on a Jupyter notebook, which also permits to run the graphic interfaces. Blueglue uses ipywidgets [3] to obtain the inputs from the user and a IPython display module to present the results. + +### 3. Get Started: + + + +drawing + +To get started with Blueglue, in the field "upload a configuration file", choose the path for a configuration file, in the json or yaml format. Then select an input path in the following field, it is possible to add multiple input paths by pressing the plus button. Choose a model for the workflow, one or multiple options are possible. To generate the workflow graph, press the button "generate graph". To visualize a preview of the configuration file, press the button "WConfig preview" . The button "edit WConfig" opens the configuration file for edition. It is possible to alter the workflow graph by editing the configuration file. + +![fig1](fig/blueglue_interface_2.jpg) + +### 4. References: + + + +[1] https://git.scc.kit.edu/th7356/wfgenes +[2] https://jupyter.org +[3] https://ipywidgets.readthedocs.io/en/latest/index.html + diff --git a/intro_examples/README.md b/intro_examples/foreach_sample/README.md similarity index 89% rename from intro_examples/README.md rename to intro_examples/foreach_sample/README.md index 4360c02..17e486a 100644 --- a/intro_examples/README.md +++ b/intro_examples/foreach_sample/README.md @@ -8,7 +8,7 @@ wfGenes implements the FOREACH method to support data parallelism in python mode * modulename(str): a name of module to be imported, the *filename* must be in $PYTHONPATH. * FOREACH(str): This enables wfGenes to generate necessary code for **FOREACH** method. * partitionable(str): The array which **'FOREACH'** traverse in a parallel manner. -* Partitioning factor(str): The default is **'full'** that provides the maximum level of parallelism. Max = len(partitionable) and min = 1, any value between can be set to achieve optimum performance. +* Partitioning factor(str): The default is **'full'** that rovides the maximum level of parallelism. Max = len(partitionable) and min = 1, any value between can be set to achieve optimum performance. * zip_inputs(lst): List of arguments to be partitioned with same factor as split array passed to concurrent function instances. Both Dask and Parsl return tuple objects for parallel FOREACH operation. Within the wfGenes framework, flat_tuple method is used to map the computed results of function with multiple return objects to separate lists which can be used for further data processing. The flat_list method has the same functionality with much simpler implementation for functions with single return value. The wfGenes is capable to generate code and deploy proper builtin methods in **auxiliary** file placed in **wfGenes_exe** folder in this repository. diff --git a/intro_examples/foreach_sample/inputs/data.yaml b/intro_examples/foreach_sample/inputs/data.yaml index a1b301e..b45df23 100644 --- a/intro_examples/foreach_sample/inputs/data.yaml +++ b/intro_examples/foreach_sample/inputs/data.yaml @@ -1 +1,20 @@ -[1, 2, 3, 4, 5, 6, 7, 8, 9, 10,11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 3, 40] +- 1 +- 2 +- 3 +- 4 +- 5 +- 6 +- 7 +- 8 +- 9 +- 10 +- 11 +- 12 +- 13 +- 14 +- 15 +- 16 +- 17 +- 18 +- 19 +- 20 diff --git a/intro_examples/foreach_sample/lib/__pycache__/myfunctions.cpython-37.pyc b/intro_examples/foreach_sample/lib/__pycache__/myfunctions.cpython-37.pyc deleted file mode 100644 index da81c8f98ac1d8dbd3bb4f68d7733dcd82cf74bc..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 1037 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zP?vR*#h}6{{9m4ze1{Itr5TpTaE8XmVWS-CQgsY*=frWIq(vMXGzvSpLy0@26L^tb zB}!+?z%#6{vF2rW-xt6vbrRX=m-}ti^_A33R_o5L6iyieI&cP}^C~YzlgZck UK#j~i>TqZ144l3L7;&8b0Q$G^o&W#< diff --git a/intro_examples/foreach_sample/lib/myfunctions.py b/intro_examples/foreach_sample/lib/myfunctions.py index 58ba0a5..fe94d75 100644 --- a/intro_examples/foreach_sample/lib/myfunctions.py +++ b/intro_examples/foreach_sample/lib/myfunctions.py @@ -1,4 +1,4 @@ -from parsl import python_app +#from parsl import python_app import time import yaml diff --git a/intro_examples/foreach_sample/wconfig.yaml b/intro_examples/foreach_sample/wconfig.yaml index c165db4..c405033 100644 --- a/intro_examples/foreach_sample/wconfig.yaml +++ b/intro_examples/foreach_sample/wconfig.yaml @@ -45,7 +45,6 @@ nodes: outputs: - midpoint kwargs: {} - - name: data_generator id: 4 tasks: diff --git a/intro_examples/foreach_sample/wconfig_simple.yaml b/intro_examples/foreach_sample/wconfig_simple.yaml index ca1ce53..db52d12 100644 --- a/intro_examples/foreach_sample/wconfig_simple.yaml +++ b/intro_examples/foreach_sample/wconfig_simple.yaml @@ -1,4 +1,4 @@ -workflow_name: simple_test.genes +workflow_name: simple_test nodes: - name: plus_minus id: 1 diff --git a/intro_examples/model_interface.ipynb b/intro_examples/model_interface.ipynb new file mode 100644 index 0000000..752e920 --- /dev/null +++ b/intro_examples/model_interface.ipynb @@ -0,0 +1,281 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "nasty-herald", + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "e27076966bc946d4a284d245073a75c1", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "FileChooser(path='..', filename='', title='HTML(value='Path to the python model:')', show_hidden='False…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "ce95e822f6ad41e6b875e23e091101f1", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "FileChooser(path='..', filename='', title='HTML(value='Path to the launch directory:')', show_hidden='F…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "477392a63f2141268b781630d3115980", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "FileChooser(path='..', filename='', title='HTML(value='Set the environment:')', show_hidden='False', us…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "0dc81e45dbd54ff0adc08c06aa034702", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "Dropdown(description='Pool type:', options=('local_threads', 'slurm'), style=DescriptionStyle(descriptio…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "e36a12519eef4de8a41040d553bf687e", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "BoundedIntText(value=1, description='Sleep duration (s):', style=DescriptionStyle(description_width='ini…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "e8c7fa8567d34befb34f665c0ed2fcb6", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "HBox(children=(BoundedIntText(value=3, description='Number of nodes:', min=1, style=DescriptionStyle(des…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "c5f993338f054f3f84cfc17b53a4513f", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "BoundedIntText(value=24, description='Maximum local threads:', min=1, style=DescriptionStyle(description…" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "4912f7fd617f42988c6c6ba61daa48d1", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "Button(description='Run model', icon='play', style=ButtonStyle(), tooltip='Run model')" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "6547e076a76f47abbde4517d88a290a1", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + "Output()" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "import os\n", + "import sys\n", + "import os\n", + "import ipywidgets as widgets\n", + "from ipywidgets import Button, HBox, VBox\n", + "from IPython.display import HTML, display, clear_output, Markdown as md, JSON, FileLink\n", + "from ipyfilechooser import FileChooser\n", + "\n", + "style = {'description_width': 'initial'}\n", + "\n", + "#Choose python model's path\n", + "model_path = FileChooser('')\n", + "model_path.default_path= '../'\n", + "model_path.use_dir_icons = True\n", + "model_path.filter_pattern = ['*.py']\n", + "model_path.title = 'Path to the python model:'\n", + "display(model_path)\n", + "\n", + "#Choose laucher's path\n", + "launcher_path = FileChooser('')\n", + "launcher_path.default_path= '../'\n", + "launcher_path.use_dir_icons = True\n", + "launcher_path.title = 'Path to the launch directory:'\n", + "display(launcher_path)\n", + "\n", + "#Environment path\n", + "env_path = FileChooser('')\n", + "env_path.default_path= '../'\n", + "env_path.use_dir_icons = True\n", + "env_path.filter_pattern = ['*.sh', '*.env']\n", + "env_path.title = 'Set the environment:'\n", + "display(env_path)\n", + "\n", + "pool_type = widgets.Dropdown(\n", + " options=['local_threads', 'slurm'],\n", + " value= 'local_threads',\n", + " description='Pool type:',\n", + " disabled=False,\n", + " style=style\n", + ")\n", + "display(pool_type)\n", + "\n", + "sleep_duration = widgets.BoundedIntText(\n", + " value=1,\n", + " min=0,\n", + " max=100,\n", + " step=1,\n", + " description='Sleep duration (s):',\n", + " disabled=False,\n", + " style=style\n", + ")\n", + "display(sleep_duration)\n", + "\n", + "scale_nodes = widgets.BoundedIntText(\n", + " value=3,\n", + " min=1,\n", + " max=100,\n", + " step=1,\n", + " description='Number of nodes:',\n", + " disabled=False,\n", + " style=style\n", + ")\n", + "\n", + "workers_nodes = widgets.BoundedIntText(\n", + " value=1,\n", + " min=1,\n", + " max=100,\n", + " step=1,\n", + " description='Workers per nodes:',\n", + " disabled=False,\n", + " style=style\n", + ")\n", + "\n", + "cpu_per_node = widgets.BoundedIntText(\n", + " value=1,\n", + " min=1,\n", + " max=100,\n", + " step=1,\n", + " description='CPU cores per worker:',\n", + " disabled=False,\n", + " style=style\n", + ")\n", + "\n", + "display(HBox([scale_nodes, workers_nodes, cpu_per_node]))\n", + "\n", + "maximum_threads = widgets.BoundedIntText(\n", + " value=24,\n", + " min=1,\n", + " max=100,\n", + " step=1,\n", + " description='Maximum local threads:',\n", + " disabled=False,\n", + " style=style\n", + ")\n", + "display(maximum_threads)\n", + "\n", + "run_model = widgets.Button(tooltip='Run model', icon='play', description='Run model', style=style)\n", + "output1 = widgets.Output()\n", + "display(run_model, output1)\n", + "\n", + "def run_model_clicked(b):\n", + " with output1:\n", + " #Clear cell output\n", + " for i in range(10):\n", + " clear_output(wait=True)\n", + " \n", + " %cd {launcher_path.selected}\n", + " %run {model_path.selected} --pool {pool_type.value} --sleep {sleep_duration.value} --scale {scale_nodes.value}\\\n", + " --worker_per_node {workers_nodes.value} --cpu_per_node {cpu_per_node.value} --maximum_threads {maximum_threads.value}\n", + " print('Done')\n", + " \n", + "run_model.on_click(run_model_clicked)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "graphic-butler", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.5" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/intro_examples/multihith/output/energy_slab_ver_2/DASK/energy_slab_ver_2_dask.py b/intro_examples/multihith/output/energy_slab_ver_2/DASK/energy_slab_ver_2_dask.py new file mode 100644 index 0000000..a51716a --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/DASK/energy_slab_ver_2_dask.py @@ -0,0 +1,209 @@ +import yaml +import numpy as np +from auxiliary import flat_tuple +from auxiliary import flat_list +from auxiliary import MERGE +import dask +from dask.distributed import Client +from distributed.client import * +from dask_jobqueue import SLURMCluster +import time +from ueffumax import build_structure_generic +from ueffumax import structure_relaxation +from ueffumax import build_structure +from ueffumax import vibrations +from ueffumax import reaction_energies + +if __name__ == '__main__': + + + start_time = time.time() + #cluster = SLURMCluster(cores=40, memory='150GB', walltime='01:50:00', queue='single', processes=4) + #client = Client(cluster) + #cluster.scale(1) + #print(cluster.job_script()) + dask.config.set(scheduler='threads') + #Read Input #1 from subroutine #1 in routine #0 + yaml_stream = open('parameters_id0.yaml', 'r') + parameters_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #2 from subroutine #3 in routine #0 + yaml_stream = open('zero_point_energy_id0.yaml', 'r') + zero_point_energy_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #3 from subroutine #3 in routine #0 + yaml_stream = open('total_entropy_term_id0.yaml', 'r') + total_entropy_term_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #4 from subroutine #3 in routine #0 + yaml_stream = open('energy_minimum_id0.yaml', 'r') + energy_minimum_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #1 from subroutine #1 in routine #1 + yaml_stream = open('parameters_id1.yaml', 'r') + parameters_id1 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #1 from subroutine #1 in routine #2 + yaml_stream = open('parameters_id2.yaml', 'r') + parameters_id2 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #1 from subroutine #1 in routine #3 + yaml_stream = open('parameters_id3.yaml', 'r') + parameters_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #5 from subroutine #2 in routine #3 + yaml_stream = open('rotational_entropy_term_id3.yaml', 'r') + rotational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #6 from subroutine #2 in routine #3 + yaml_stream = open('translational_entropy_term_id3.yaml', 'r') + translational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #1 from subroutine #1 in routine #4 + yaml_stream = open('parameters_id4.yaml', 'r') + parameters_id4 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #1 from subroutine #1 in routine #5 + yaml_stream = open('parameters_id5.yaml', 'r') + parameters_id5 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #1 from subroutine #1 in routine #6 + yaml_stream = open('parameters_id6.yaml', 'r') + parameters_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #5 from subroutine #2 in routine #6 + yaml_stream = open('rotational_entropy_term_id6.yaml', 'r') + rotational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #6 from subroutine #2 in routine #6 + yaml_stream = open('translational_entropy_term_id6.yaml', 'r') + translational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + #Read Input #2 from subroutine #2 in routine #7 + yaml_stream = open('reactions.yaml', 'r') + reactions = yaml.load(yaml_stream, Loader=yaml.Loader) + + + end_memtime = time.time() + + #### Start Step #1 + # Call subroutine #1 from routine #0 + + lazy_build_structure_generic = dask.delayed(nout=1)(build_structure_generic)(parameters_id0) + # Call subroutine #1 from routine #1 + + lazy_build_structure = dask.delayed(nout=1)(build_structure)(parameters_id1) + # Call subroutine #1 from routine #4 + + lazy_build_structure_id4 = dask.delayed(nout=1)(build_structure)(parameters_id4) + + #### Start Step #2 + # Call subroutine #2 from routine #0 + + lazy_structure_relaxation = dask.delayed(nout=4)(structure_relaxation)(parameters_id0, lazy_build_structure_generic ) + # Call subroutine #1 from routine #2 + + lazy_structure_relaxation_id2 = dask.delayed(nout=4)(structure_relaxation)(parameters_id2, lazy_build_structure) + # Call subroutine #1 from routine #5 + + lazy_structure_relaxation_id5 = dask.delayed(nout=4)(structure_relaxation)(parameters_id5, lazy_build_structure_id4) + + #### Start Step #3 + # Call subroutine #3 from routine #0 + + lazy_o_two_id0 = dask.delayed(MERGE)(energy_id0=lazy_structure_relaxation[1] , zero_point_energy_id0=zero_point_energy_id0, total_entropy_term_id0=total_entropy_term_id0, energy_minimum_id0=energy_minimum_id0) + # Call subroutine #1 from routine #3 + + lazy_vibrations = dask.delayed(nout=7)(vibrations)(parameters_id3, lazy_structure_relaxation_id2[0] ) + # Call subroutine #1 from routine #6 + + lazy_vibrations_id6 = dask.delayed(nout=7)(vibrations)(parameters_id6, lazy_structure_relaxation_id5[0] ) + # Call subroutine #1 from routine #8 + + lazy_vibrations_id8 = dask.delayed(nout=7)(vibrations)(parameters_id6, lazy_structure_relaxation_id5[0] ) + # Call subroutine #1 from routine #9 + + lazy_vibrations_id9 = dask.delayed(nout=7)(vibrations)(parameters_id6, lazy_structure_relaxation_id5[0] ) + # Call subroutine #1 from routine #10 + + lazy_vibrations_id10 = dask.delayed(nout=7)(vibrations)(parameters_id6, lazy_structure_relaxation_id5[0] ) + # Call subroutine #1 from routine #11 + + lazy_vibrations_id11 = dask.delayed(nout=7)(vibrations)(parameters_id6, lazy_structure_relaxation_id5[0] ) + # Call subroutine #1 from routine #12 + + lazy_vibrations_id12 = dask.delayed(nout=7)(vibrations)(parameters_id6, lazy_structure_relaxation_id5[0] ) + # Call subroutine #1 from routine #13 + + lazy_vibrations_id13 = dask.delayed(nout=7)(vibrations)(parameters_id6, lazy_structure_relaxation_id5[0] ) + + #### Start Step #4 + # Call subroutine #2 from routine #3 + + lazy_star_o_id3 = dask.delayed(MERGE)(energy_minimum_id3=lazy_vibrations[6] , energy_id2=lazy_structure_relaxation_id2[1],zero_point_energy_id3=lazy_vibrations[4] , vibrational_entropy_term_id3=lazy_vibrations[2] , rotational_entropy_term_id3=rotational_entropy_term_id3, translational_entropy_term_id3=translational_entropy_term_id3) + # Call subroutine #2 from routine #6 + + lazy_star_id6 = dask.delayed(MERGE)(energy_minimum_id6=lazy_vibrations_id6[6] , energy_id5=lazy_structure_relaxation_id5[1],zero_point_energy_id6=lazy_vibrations_id6[4] , vibrational_entropy_term_id6=lazy_vibrations_id6[2] , rotational_entropy_term_id6=rotational_entropy_term_id6, translational_entropy_term_id6=translational_entropy_term_id6) + # Call subroutine #2 from routine #8 + + lazy_star_id6 = dask.delayed(MERGE)(energy_minimum_id6=lazy_vibrations_id8[6] , energy_id5=lazy_structure_relaxation_id5[1],zero_point_energy_id6=lazy_vibrations_id8[4] , vibrational_entropy_term_id6=lazy_vibrations_id8[2] , rotational_entropy_term_id6=rotational_entropy_term_id6, translational_entropy_term_id6=translational_entropy_term_id6) + # Call subroutine #2 from routine #9 + + lazy_star_id6 = dask.delayed(MERGE)(energy_minimum_id6=lazy_vibrations_id9[6] , energy_id5=lazy_structure_relaxation_id5[1],zero_point_energy_id6=lazy_vibrations_id9[4] , vibrational_entropy_term_id6=lazy_vibrations_id9[2] , rotational_entropy_term_id6=rotational_entropy_term_id6, translational_entropy_term_id6=translational_entropy_term_id6) + # Call subroutine #2 from routine #10 + + lazy_star_id6 = dask.delayed(MERGE)(energy_minimum_id6=lazy_vibrations_id10[6] , energy_id5=lazy_structure_relaxation_id5[1],zero_point_energy_id6=lazy_vibrations_id10[4] , vibrational_entropy_term_id6=lazy_vibrations_id10[2] , rotational_entropy_term_id6=rotational_entropy_term_id6, translational_entropy_term_id6=translational_entropy_term_id6) + # Call subroutine #2 from routine #11 + + lazy_star_id6 = dask.delayed(MERGE)(energy_minimum_id6=lazy_vibrations_id11[6] , energy_id5=lazy_structure_relaxation_id5[1],zero_point_energy_id6=lazy_vibrations_id11[4] , vibrational_entropy_term_id6=lazy_vibrations_id11[2] , rotational_entropy_term_id6=rotational_entropy_term_id6, translational_entropy_term_id6=translational_entropy_term_id6) + # Call subroutine #2 from routine #12 + + lazy_star_id6 = dask.delayed(MERGE)(energy_minimum_id6=lazy_vibrations_id12[6] , energy_id5=lazy_structure_relaxation_id5[1],zero_point_energy_id6=lazy_vibrations_id12[4] , vibrational_entropy_term_id6=lazy_vibrations_id12[2] , rotational_entropy_term_id6=rotational_entropy_term_id6, translational_entropy_term_id6=translational_entropy_term_id6) + # Call subroutine #2 from routine #13 + + lazy_star_id6 = dask.delayed(MERGE)(energy_minimum_id6=lazy_vibrations_id13[6] , energy_id5=lazy_structure_relaxation_id5[1],zero_point_energy_id6=lazy_vibrations_id13[4] , vibrational_entropy_term_id6=lazy_vibrations_id13[2] , rotational_entropy_term_id6=rotational_entropy_term_id6, translational_entropy_term_id6=translational_entropy_term_id6) + + #### Start Step #5 + # Call subroutine #1 from routine #7 + + lazy_properties = dask.delayed(MERGE)(star_id6=lazy_star_id6, star_o_id3=lazy_star_o_id3, o_two_id0=lazy_o_two_id0 ) + + #### Start Step #6 + # Call subroutine #2 from routine #7 + + lazy_reaction_energies = dask.delayed(nout=1)(reaction_energies)(lazy_properties, reactions) + #task_graph = Prefered_task.visualize(filename = 'mywf_test.png') + print(lazy_reaction_energies_id13.compute()) + end_time = time.time() + total_time = end_time - start_time + total_memtime = end_memtime - start_time + print(' The total time is' , round(total_time, 2), 'seconds') + print(' The total memory load time is' , round(total_memtime, 2), 'seconds') \ No newline at end of file diff --git a/intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.dot b/intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.dot new file mode 100644 index 0000000..5ca1e69 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.dot @@ -0,0 +1,72 @@ +digraph { + graph[ + name=energy_slab_ver_2 + ]; +0 [ +state=NONE +name=Relax_structure_o_two +label=Relax_structure_o_two + ]; +1 [ +state=NONE +name=Build_structure_star_O +label=Build_structure_star_O + ]; +2 [ +state=NONE +name=Relax_structure_star_O +label=Relax_structure_star_O + ]; +3 [ +state=NONE +name=Normal_mode_analysis_star_O +label=Normal_mode_analysis_star_O + ]; +4 [ +state=NONE +name=Build_structure_star +label=Build_structure_star + ]; +5 [ +state=NONE +name=Relax_structure_star +label=Relax_structure_star + ]; +6 [ +state=NONE +name=Normal_mode_analysis_star +label=Normal_mode_analysis_star + ]; +7 [ +state=NONE +name=Adsorption_energies +label=Adsorption_energies + ]; +1->2[ +label=structure + ]; +2->3[ +label=relaxed_structure + ]; +2->3[ +label=energy + ]; +4->5[ +label=structure + ]; +5->6[ +label=relaxed_structure + ]; +5->6[ +label=energy + ]; +6->7[ +label=star + ]; +3->7[ +label=star_o + ]; +0->7[ +label=o_two + ]; + } diff --git a/intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.pdf b/intro_examples/multihith/output/energy_slab_ver_2/DOT/energy_slab_ver_2.pdf new file mode 100644 index 0000000000000000000000000000000000000000..12c053566c4e87d3f222d86571caec3b2e792e5b GIT binary patch literal 10126 zcmbW71ymeM^XLP?ArRbQgA;5QSll5v!Cew$fyEYC+=4@}1PBlycyM!d9-~x=mPh^OI4DRs43cTBBp-v`jD-4@ZQZhebV@t~#eqN%!_DkjLmVJaFu zX08gkI5(Uaw498tEpKmxWCE07Ob<;Y=7WK~6ghM`>A=y~$dXPx zTDvB93@dhX&CM2OQWTa%=xHBSIm?eBn=FF2t0F@&s0j>cYI#f3(f}lFAa^}C^Wqj4 zYdGIL-hQxN!V8%awg4P+x+wu`Y#UOTffv7OiDPF9h$ezOf0PMdb}ckTJ!0C?S>i8cw%twke0YLHPY!L7~> z95z==MX`SC5LdzV9#WckPA)$k!)w~x7G-o2LwH+(COn69(y1=?@Lmi5i||PfDyB3E 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/home/mehdi/work/gitscc/workflow_generator/intro_examples/multihith/runtime_input/adsorption_slab_version_2/reactions.yaml + + bash ./run_python.sh + + run_python.sh + Adsorption_energies_wrapper.py + setenv.sh + + + properties.yaml + reaction.yaml + + \ No newline at end of file diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/Adsorption_energies_wrapper.py b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/Adsorption_energies_wrapper.py new file mode 100644 index 0000000..21e7ce3 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/Adsorption_energies_wrapper.py @@ -0,0 +1,532 @@ +import yaml +import numpy as np +from ueffumax import build_structure_generic +from ueffumax import structure_relaxation + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #0 + yaml_stream = open('parameters_id0.yaml', 'r') + parameters_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + structure = build_structure_generic(parameters_id0) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 0 + file=open('structure.yaml', 'w') + yaml.dump(structure, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 0 + + #Read Input #2 from subroutine #2 in routine #0 + yaml_stream = open('structure_id0.yaml', 'r') + structure_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #2 + relaxed_structure, energy, forces, dipole = structure_relaxation(parameters_id0, structure_id0) + + + # Dump outputs into yaml files from subroutine #2 + + #Dump Output #1 from subroutine #2 in routine # 0 + file=open('relaxed_structure.yaml', 'w') + yaml.dump(relaxed_structure, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #2 in routine # 0 + file=open('energy.yaml', 'w') + yaml.dump(energy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #2 in routine # 0 + file=open('forces.yaml', 'w') + yaml.dump(forces, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #2 in routine # 0 + file=open('dipole.yaml', 'w') + yaml.dump(dipole, file, default_flow_style=False) + file.close + #End of subroutine #2 in routine # 0 + + #Read Input #1 from subroutine #3 in routine #0 + yaml_stream = open('energy_id0.yaml', 'r') + energy_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #3 in routine #0 + yaml_stream = open('zero_point_energy_id0.yaml', 'r') + zero_point_energy_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #3 in routine #0 + yaml_stream = open('total_entropy_term_id0.yaml', 'r') + total_entropy_term_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #4 from subroutine #3 in routine #0 + yaml_stream = open('energy_minimum_id0.yaml', 'r') + energy_minimum_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(energy_id0, np.number): + energy = dict(energy= float(energy_id0)) +else: + energy = dict(energy= energy_id0) + +if isinstance(zero_point_energy_id0, np.number): + zero_point_energy = dict(zero_point_energy= float(zero_point_energy_id0)) +else: + zero_point_energy = dict(zero_point_energy= zero_point_energy_id0) + +if isinstance(total_entropy_term_id0, np.number): + total_entropy_term = dict(total_entropy_term= float(total_entropy_term_id0)) +else: + total_entropy_term = dict(total_entropy_term= total_entropy_term_id0) + +if isinstance(energy_minimum_id0, np.number): + energy_minimum = dict(energy_minimum= float(energy_minimum_id0)) +else: + energy_minimum = dict(energy_minimum= energy_minimum_id0) + + o_two={**energy,**zero_point_energy,**total_entropy_term,**energy_minimum} + + #Dump Output from Merged Dictionaries # + file=open('o_two.yaml', 'w') + yaml.dump(o_two, file, default_flow_style=False) + file.close() + #End of subroutine #3 in routine # 0 +import yaml +import numpy as np +from ueffumax import build_structure + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #1 + yaml_stream = open('parameters_id1.yaml', 'r') + parameters_id1 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + structure = build_structure(parameters_id1) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 1 + file=open('structure.yaml', 'w') + yaml.dump(structure, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 1 +import yaml +import numpy as np +from ueffumax import structure_relaxation + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #2 + yaml_stream = open('parameters_id2.yaml', 'r') + parameters_id2 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #2 + yaml_stream = open('structure.yaml', 'r') + structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + relaxed_structure, energy, forces, dipole = structure_relaxation(parameters_id2, structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 2 + file=open('relaxed_structure.yaml', 'w') + yaml.dump(relaxed_structure, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 2 + file=open('energy.yaml', 'w') + yaml.dump(energy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 2 + file=open('forces.yaml', 'w') + yaml.dump(forces, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 2 + file=open('dipole.yaml', 'w') + yaml.dump(dipole, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 2 +import yaml +import numpy as np +from ueffumax import vibrations + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #3 + yaml_stream = open('parameters_id3.yaml', 'r') + parameters_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #3 + yaml_stream = open('relaxed_structure.yaml', 'r') + relaxed_structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + vibrational_energies, vibrational_entropy, vibrational_entropy_term, vibrational_partition_func, zero_point_energy, transition_state, energy_minimum = vibrations(parameters_id3, relaxed_structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 3 + file=open('vibrational_energies.yaml', 'w') + yaml.dump(vibrational_energies, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 3 + file=open('vibrational_entropy.yaml', 'w') + yaml.dump(vibrational_entropy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 3 + file=open('vibrational_entropy_term.yaml', 'w') + yaml.dump(vibrational_entropy_term, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 3 + file=open('vibrational_partition_func.yaml', 'w') + yaml.dump(vibrational_partition_func, file, default_flow_style=False) + file.close + + #Dump Output #5 from subroutine #1 in routine # 3 + file=open('zero_point_energy.yaml', 'w') + yaml.dump(zero_point_energy, file, default_flow_style=False) + file.close + + #Dump Output #6 from subroutine #1 in routine # 3 + file=open('transition_state.yaml', 'w') + yaml.dump(transition_state, file, default_flow_style=False) + file.close + + #Dump Output #7 from subroutine #1 in routine # 3 + file=open('energy_minimum.yaml', 'w') + yaml.dump(energy_minimum, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 3 + + #Read Input #1 from subroutine #2 in routine #3 + yaml_stream = open('energy_minimum_id3.yaml', 'r') + energy_minimum_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #2 in routine #3 + yaml_stream = open('energy.yaml', 'r') + energy = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #2 in routine #3 + yaml_stream = open('zero_point_energy_id3.yaml', 'r') + zero_point_energy_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #4 from subroutine #2 in routine #3 + yaml_stream = open('vibrational_entropy_term_id3.yaml', 'r') + vibrational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #5 from subroutine #2 in routine #3 + yaml_stream = open('rotational_entropy_term_id3.yaml', 'r') + rotational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #6 from subroutine #2 in routine #3 + yaml_stream = open('translational_entropy_term_id3.yaml', 'r') + translational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(energy_minimum_id3, np.number): + energy_minimum = dict(energy_minimum= float(energy_minimum_id3)) +else: + energy_minimum = dict(energy_minimum= energy_minimum_id3) + +if isinstance(energy, np.number): + energy = dict(energy= float(energy)) +else: + energy = dict(energy= energy) + +if isinstance(zero_point_energy_id3, np.number): + zero_point_energy = dict(zero_point_energy= float(zero_point_energy_id3)) +else: + zero_point_energy = dict(zero_point_energy= zero_point_energy_id3) + +if isinstance(vibrational_entropy_term_id3, np.number): + vibrational_entropy_term = dict(vibrational_entropy_term= float(vibrational_entropy_term_id3)) +else: + vibrational_entropy_term = dict(vibrational_entropy_term= vibrational_entropy_term_id3) + +if isinstance(rotational_entropy_term_id3, np.number): + rotational_entropy_term = dict(rotational_entropy_term= float(rotational_entropy_term_id3)) +else: + rotational_entropy_term = dict(rotational_entropy_term= rotational_entropy_term_id3) + +if isinstance(translational_entropy_term_id3, np.number): + translational_entropy_term = dict(translational_entropy_term= float(translational_entropy_term_id3)) +else: + translational_entropy_term = dict(translational_entropy_term= translational_entropy_term_id3) + + star_o={**energy_minimum,**energy,**zero_point_energy,**vibrational_entropy_term,**rotational_entropy_term,**translational_entropy_term} + + #Dump Output from Merged Dictionaries # + file=open('star_o.yaml', 'w') + yaml.dump(star_o, file, default_flow_style=False) + file.close() + #End of subroutine #2 in routine # 3 +import yaml +import numpy as np +from ueffumax import build_structure + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #4 + yaml_stream = open('parameters_id4.yaml', 'r') + parameters_id4 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + structure = build_structure(parameters_id4) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 4 + file=open('structure.yaml', 'w') + yaml.dump(structure, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 4 +import yaml +import numpy as np +from ueffumax import structure_relaxation + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #5 + yaml_stream = open('parameters_id5.yaml', 'r') + parameters_id5 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #5 + yaml_stream = open('structure.yaml', 'r') + structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + relaxed_structure, energy, forces, dipole = structure_relaxation(parameters_id5, structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 5 + file=open('relaxed_structure.yaml', 'w') + yaml.dump(relaxed_structure, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 5 + file=open('energy.yaml', 'w') + yaml.dump(energy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 5 + file=open('forces.yaml', 'w') + yaml.dump(forces, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 5 + file=open('dipole.yaml', 'w') + yaml.dump(dipole, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 5 +import yaml +import numpy as np +from ueffumax import vibrations + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #6 + yaml_stream = open('parameters_id6.yaml', 'r') + parameters_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #6 + yaml_stream = open('relaxed_structure.yaml', 'r') + relaxed_structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + vibrational_energies, vibrational_entropy, vibrational_entropy_term, vibrational_partition_func, zero_point_energy, transition_state, energy_minimum = vibrations(parameters_id6, relaxed_structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 6 + file=open('vibrational_energies.yaml', 'w') + yaml.dump(vibrational_energies, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 6 + file=open('vibrational_entropy.yaml', 'w') + yaml.dump(vibrational_entropy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 6 + file=open('vibrational_entropy_term.yaml', 'w') + yaml.dump(vibrational_entropy_term, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 6 + file=open('vibrational_partition_func.yaml', 'w') + yaml.dump(vibrational_partition_func, file, default_flow_style=False) + file.close + + #Dump Output #5 from subroutine #1 in routine # 6 + file=open('zero_point_energy.yaml', 'w') + yaml.dump(zero_point_energy, file, default_flow_style=False) + file.close + + #Dump Output #6 from subroutine #1 in routine # 6 + file=open('transition_state.yaml', 'w') + yaml.dump(transition_state, file, default_flow_style=False) + file.close + + #Dump Output #7 from subroutine #1 in routine # 6 + file=open('energy_minimum.yaml', 'w') + yaml.dump(energy_minimum, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 6 + + #Read Input #1 from subroutine #2 in routine #6 + yaml_stream = open('energy_minimum_id6.yaml', 'r') + energy_minimum_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #2 in routine #6 + yaml_stream = open('energy.yaml', 'r') + energy = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #2 in routine #6 + yaml_stream = open('zero_point_energy_id6.yaml', 'r') + zero_point_energy_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #4 from subroutine #2 in routine #6 + yaml_stream = open('vibrational_entropy_term_id6.yaml', 'r') + vibrational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #5 from subroutine #2 in routine #6 + yaml_stream = open('rotational_entropy_term_id6.yaml', 'r') + rotational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #6 from subroutine #2 in routine #6 + yaml_stream = open('translational_entropy_term_id6.yaml', 'r') + translational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(energy_minimum_id6, np.number): + energy_minimum = dict(energy_minimum= float(energy_minimum_id6)) +else: + energy_minimum = dict(energy_minimum= energy_minimum_id6) + +if isinstance(energy, np.number): + energy = dict(energy= float(energy)) +else: + energy = dict(energy= energy) + +if isinstance(zero_point_energy_id6, np.number): + zero_point_energy = dict(zero_point_energy= float(zero_point_energy_id6)) +else: + zero_point_energy = dict(zero_point_energy= zero_point_energy_id6) + +if isinstance(vibrational_entropy_term_id6, np.number): + vibrational_entropy_term = dict(vibrational_entropy_term= float(vibrational_entropy_term_id6)) +else: + vibrational_entropy_term = dict(vibrational_entropy_term= vibrational_entropy_term_id6) + +if isinstance(rotational_entropy_term_id6, np.number): + rotational_entropy_term = dict(rotational_entropy_term= float(rotational_entropy_term_id6)) +else: + rotational_entropy_term = dict(rotational_entropy_term= rotational_entropy_term_id6) + +if isinstance(translational_entropy_term_id6, np.number): + translational_entropy_term = dict(translational_entropy_term= float(translational_entropy_term_id6)) +else: + translational_entropy_term = dict(translational_entropy_term= translational_entropy_term_id6) + + star={**energy_minimum,**energy,**zero_point_energy,**vibrational_entropy_term,**rotational_entropy_term,**translational_entropy_term} + + #Dump Output from Merged Dictionaries # + file=open('star.yaml', 'w') + yaml.dump(star, file, default_flow_style=False) + file.close() + #End of subroutine #2 in routine # 6 +import yaml +import numpy as np +from ueffumax import reaction_energies + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #7 + yaml_stream = open('star.yaml', 'r') + star = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #7 + yaml_stream = open('star_o.yaml', 'r') + star_o = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #1 in routine #7 + yaml_stream = open('o_two.yaml', 'r') + o_two = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(star, np.number): + star = dict(star= float(star)) +else: + star = dict(star= star) + +if isinstance(star_o, np.number): + star_o = dict(star_o= float(star_o)) +else: + star_o = dict(star_o= star_o) + +if isinstance(o_two, np.number): + o_two = dict(o_two= float(o_two)) +else: + o_two = dict(o_two= o_two) + + properties={**star,**star_o,**o_two} + + #Dump Output from Merged Dictionaries # + file=open('properties.yaml', 'w') + yaml.dump(properties, file, default_flow_style=False) + file.close() + #End of subroutine #1 in routine # 7 diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/resources.yml b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/resources.yml new file mode 100644 index 0000000..d9e1db8 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/resources.yml @@ -0,0 +1,15 @@ +- - true + - CPUs per Node + - '20' +- - true + - Number of Nodes + - '1' +- - true + - Memory [MB] + - '5000' +- - true + - Time [Wall] + - '59' +- - true + - Queue + - single diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/run_python.sh b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/run_python.sh new file mode 100644 index 0000000..49a0cf5 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/run_python.sh @@ -0,0 +1,3 @@ +#!/bin/bash/ -ex +source setenv.sh +python Adsorption_energies_wrapper.py \ No newline at end of file diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/setenv.sh b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/setenv.sh new file mode 100644 index 0000000..0d0c642 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Adsorption_energies/setenv.sh @@ -0,0 +1,14 @@ +#!/bin/bash/ -ex +#module purge +conda activate myenv +#module load 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b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/resources.yml @@ -0,0 +1,15 @@ +- - true + - CPUs per Node + - '20' +- - true + - Number of Nodes + - '1' +- - true + - Memory [MB] + - '5000' +- - true + - Time [Wall] + - '59' +- - true + - Queue + - single diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/run_python.sh b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/run_python.sh new file mode 100644 index 0000000..02e874e --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/run_python.sh @@ -0,0 +1,3 @@ +#!/bin/bash/ -ex +source setenv.sh +python Build_structure_star_wrapper.py \ No newline at end of file diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/setenv.sh b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/setenv.sh new file mode 100644 index 0000000..0d0c642 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/setenv.sh @@ -0,0 +1,14 @@ +#!/bin/bash/ -ex +#module purge +conda activate myenv +#module load chem/turbomole +#module load chem/vasp/ +#export VASP_COMMAND="$DO_PARALLEL $VASPMPI" +#export ASE_VASP_VDW=$VASP_HOME/bin +export PYTHONPATH=/home/mehdi/work/gitlab/workflow_generator/intro_examples/multihith/lib:$PYTHONPATH +export PYTHONPATH=/home/mehdi/work/gitlab/workflow_generator/wfGenes_exe/:$PYTHONPATH +export PYTHONPATH=/home/mehdi/work/gitlab/workflow_generator/intro_examples/foreach_sample/lib:$PYTHONPATH + +#unset I_MPI_HYDRA_BOOTSTRAP I_MPI_HYDRA_RMK I_MPI_HYDRA_BRANCH_COUNT +#export I_MPI_HYDRA_BOOTSTRAP=ssh + diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star/wano_fig.png 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b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/resources.yml @@ -0,0 +1,15 @@ +- - true + - CPUs per Node + - '20' +- - true + - Number of Nodes + - '1' +- - true + - Memory [MB] + - '5000' +- - true + - Time [Wall] + - '59' +- - true + - Queue + - single diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/run_python.sh b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/run_python.sh new file mode 100644 index 0000000..28c32c2 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/run_python.sh @@ -0,0 +1,3 @@ +#!/bin/bash/ -ex +source setenv.sh +python Build_structure_star_O_wrapper.py \ No newline at end of file diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/setenv.sh b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/setenv.sh new file mode 100644 index 0000000..0d0c642 --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/setenv.sh @@ -0,0 +1,14 @@ +#!/bin/bash/ -ex +#module purge +conda activate myenv +#module load chem/turbomole +#module load chem/vasp/ +#export VASP_COMMAND="$DO_PARALLEL $VASPMPI" +#export ASE_VASP_VDW=$VASP_HOME/bin +export PYTHONPATH=/home/mehdi/work/gitlab/workflow_generator/intro_examples/multihith/lib:$PYTHONPATH +export PYTHONPATH=/home/mehdi/work/gitlab/workflow_generator/wfGenes_exe/:$PYTHONPATH +export PYTHONPATH=/home/mehdi/work/gitlab/workflow_generator/intro_examples/foreach_sample/lib:$PYTHONPATH + +#unset I_MPI_HYDRA_BOOTSTRAP I_MPI_HYDRA_RMK I_MPI_HYDRA_BRANCH_COUNT +#export I_MPI_HYDRA_BOOTSTRAP=ssh + diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Build_structure_star_O/wano_fig.png 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/home/mehdi/work/gitscc/workflow_generator/intro_examples/multihith/runtime_input/adsorption_slab_version_2/vibrational_entropy_term_id6.yaml + /home/mehdi/work/gitscc/workflow_generator/intro_examples/multihith/runtime_input/adsorption_slab_version_2/rotational_entropy_term_id6.yaml + /home/mehdi/work/gitscc/workflow_generator/intro_examples/multihith/runtime_input/adsorption_slab_version_2/translational_entropy_term_id6.yaml + + bash ./run_python.sh + + run_python.sh + Normal_mode_analysis_star_wrapper.py + setenv.sh + + + vibrational_energies.yaml + vibrational_entropy.yaml + vibrational_entropy_term.yaml + vibrational_partition_func.yaml + zero_point_energy.yaml + transition_state.yaml + energy_minimum.yaml + star.yaml + + \ No newline at end of file diff --git a/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Normal_mode_analysis_star/Normal_mode_analysis_star_wrapper.py b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Normal_mode_analysis_star/Normal_mode_analysis_star_wrapper.py new file mode 100644 index 0000000..9def68f --- /dev/null +++ b/intro_examples/multihith/output/energy_slab_ver_2/simstack/wanos/Normal_mode_analysis_star/Normal_mode_analysis_star_wrapper.py @@ -0,0 +1,1310 @@ +import yaml +import numpy as np +from ueffumax import build_structure_generic +from ueffumax import structure_relaxation + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #0 + yaml_stream = open('parameters_id0.yaml', 'r') + parameters_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + structure = build_structure_generic(parameters_id0) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 0 + file=open('structure.yaml', 'w') + yaml.dump(structure, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 0 + + #Read Input #2 from subroutine #2 in routine #0 + yaml_stream = open('structure_id0.yaml', 'r') + structure_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #2 + relaxed_structure, energy, forces, dipole = structure_relaxation(parameters_id0, structure_id0) + + + # Dump outputs into yaml files from subroutine #2 + + #Dump Output #1 from subroutine #2 in routine # 0 + file=open('relaxed_structure.yaml', 'w') + yaml.dump(relaxed_structure, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #2 in routine # 0 + file=open('energy.yaml', 'w') + yaml.dump(energy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #2 in routine # 0 + file=open('forces.yaml', 'w') + yaml.dump(forces, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #2 in routine # 0 + file=open('dipole.yaml', 'w') + yaml.dump(dipole, file, default_flow_style=False) + file.close + #End of subroutine #2 in routine # 0 + + #Read Input #1 from subroutine #3 in routine #0 + yaml_stream = open('energy_id0.yaml', 'r') + energy_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #3 in routine #0 + yaml_stream = open('zero_point_energy_id0.yaml', 'r') + zero_point_energy_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #3 in routine #0 + yaml_stream = open('total_entropy_term_id0.yaml', 'r') + total_entropy_term_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #4 from subroutine #3 in routine #0 + yaml_stream = open('energy_minimum_id0.yaml', 'r') + energy_minimum_id0 = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(energy_id0, np.number): + energy = dict(energy= float(energy_id0)) +else: + energy = dict(energy= energy_id0) + +if isinstance(zero_point_energy_id0, np.number): + zero_point_energy = dict(zero_point_energy= float(zero_point_energy_id0)) +else: + zero_point_energy = dict(zero_point_energy= zero_point_energy_id0) + +if isinstance(total_entropy_term_id0, np.number): + total_entropy_term = dict(total_entropy_term= float(total_entropy_term_id0)) +else: + total_entropy_term = dict(total_entropy_term= total_entropy_term_id0) + +if isinstance(energy_minimum_id0, np.number): + energy_minimum = dict(energy_minimum= float(energy_minimum_id0)) +else: + energy_minimum = dict(energy_minimum= energy_minimum_id0) + + o_two={**energy,**zero_point_energy,**total_entropy_term,**energy_minimum} + + #Dump Output from Merged Dictionaries # + file=open('o_two.yaml', 'w') + yaml.dump(o_two, file, default_flow_style=False) + file.close() + #End of subroutine #3 in routine # 0 +import yaml +import numpy as np +from ueffumax import build_structure + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #1 + yaml_stream = open('parameters_id1.yaml', 'r') + parameters_id1 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + structure = build_structure(parameters_id1) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 1 + file=open('structure.yaml', 'w') + yaml.dump(structure, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 1 +import yaml +import numpy as np +from ueffumax import structure_relaxation + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #2 + yaml_stream = open('parameters_id2.yaml', 'r') + parameters_id2 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #2 + yaml_stream = open('structure.yaml', 'r') + structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + relaxed_structure, energy, forces, dipole = structure_relaxation(parameters_id2, structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 2 + file=open('relaxed_structure.yaml', 'w') + yaml.dump(relaxed_structure, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 2 + file=open('energy.yaml', 'w') + yaml.dump(energy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 2 + file=open('forces.yaml', 'w') + yaml.dump(forces, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 2 + file=open('dipole.yaml', 'w') + yaml.dump(dipole, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 2 +import yaml +import numpy as np +from ueffumax import vibrations + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #3 + yaml_stream = open('parameters_id3.yaml', 'r') + parameters_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #3 + yaml_stream = open('relaxed_structure.yaml', 'r') + relaxed_structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + vibrational_energies, vibrational_entropy, vibrational_entropy_term, vibrational_partition_func, zero_point_energy, transition_state, energy_minimum = vibrations(parameters_id3, relaxed_structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 3 + file=open('vibrational_energies.yaml', 'w') + yaml.dump(vibrational_energies, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 3 + file=open('vibrational_entropy.yaml', 'w') + yaml.dump(vibrational_entropy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 3 + file=open('vibrational_entropy_term.yaml', 'w') + yaml.dump(vibrational_entropy_term, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 3 + file=open('vibrational_partition_func.yaml', 'w') + yaml.dump(vibrational_partition_func, file, default_flow_style=False) + file.close + + #Dump Output #5 from subroutine #1 in routine # 3 + file=open('zero_point_energy.yaml', 'w') + yaml.dump(zero_point_energy, file, default_flow_style=False) + file.close + + #Dump Output #6 from subroutine #1 in routine # 3 + file=open('transition_state.yaml', 'w') + yaml.dump(transition_state, file, default_flow_style=False) + file.close + + #Dump Output #7 from subroutine #1 in routine # 3 + file=open('energy_minimum.yaml', 'w') + yaml.dump(energy_minimum, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 3 + + #Read Input #1 from subroutine #2 in routine #3 + yaml_stream = open('energy_minimum_id3.yaml', 'r') + energy_minimum_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #2 in routine #3 + yaml_stream = open('energy.yaml', 'r') + energy = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #2 in routine #3 + yaml_stream = open('zero_point_energy_id3.yaml', 'r') + zero_point_energy_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #4 from subroutine #2 in routine #3 + yaml_stream = open('vibrational_entropy_term_id3.yaml', 'r') + vibrational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #5 from subroutine #2 in routine #3 + yaml_stream = open('rotational_entropy_term_id3.yaml', 'r') + rotational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #6 from subroutine #2 in routine #3 + yaml_stream = open('translational_entropy_term_id3.yaml', 'r') + translational_entropy_term_id3 = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(energy_minimum_id3, np.number): + energy_minimum = dict(energy_minimum= float(energy_minimum_id3)) +else: + energy_minimum = dict(energy_minimum= energy_minimum_id3) + +if isinstance(energy, np.number): + energy = dict(energy= float(energy)) +else: + energy = dict(energy= energy) + +if isinstance(zero_point_energy_id3, np.number): + zero_point_energy = dict(zero_point_energy= float(zero_point_energy_id3)) +else: + zero_point_energy = dict(zero_point_energy= zero_point_energy_id3) + +if isinstance(vibrational_entropy_term_id3, np.number): + vibrational_entropy_term = dict(vibrational_entropy_term= float(vibrational_entropy_term_id3)) +else: + vibrational_entropy_term = dict(vibrational_entropy_term= vibrational_entropy_term_id3) + +if isinstance(rotational_entropy_term_id3, np.number): + rotational_entropy_term = dict(rotational_entropy_term= float(rotational_entropy_term_id3)) +else: + rotational_entropy_term = dict(rotational_entropy_term= rotational_entropy_term_id3) + +if isinstance(translational_entropy_term_id3, np.number): + translational_entropy_term = dict(translational_entropy_term= float(translational_entropy_term_id3)) +else: + translational_entropy_term = dict(translational_entropy_term= translational_entropy_term_id3) + + star_o={**energy_minimum,**energy,**zero_point_energy,**vibrational_entropy_term,**rotational_entropy_term,**translational_entropy_term} + + #Dump Output from Merged Dictionaries # + file=open('star_o.yaml', 'w') + yaml.dump(star_o, file, default_flow_style=False) + file.close() + #End of subroutine #2 in routine # 3 +import yaml +import numpy as np +from ueffumax import build_structure + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #4 + yaml_stream = open('parameters_id4.yaml', 'r') + parameters_id4 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + structure = build_structure(parameters_id4) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 4 + file=open('structure.yaml', 'w') + yaml.dump(structure, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 4 +import yaml +import numpy as np +from ueffumax import structure_relaxation + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #5 + yaml_stream = open('parameters_id5.yaml', 'r') + parameters_id5 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #5 + yaml_stream = open('structure.yaml', 'r') + structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + relaxed_structure, energy, forces, dipole = structure_relaxation(parameters_id5, structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 5 + file=open('relaxed_structure.yaml', 'w') + yaml.dump(relaxed_structure, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 5 + file=open('energy.yaml', 'w') + yaml.dump(energy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 5 + file=open('forces.yaml', 'w') + yaml.dump(forces, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 5 + file=open('dipole.yaml', 'w') + yaml.dump(dipole, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 5 +import yaml +import numpy as np +from ueffumax import vibrations + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #6 + yaml_stream = open('parameters_id6.yaml', 'r') + parameters_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #6 + yaml_stream = open('relaxed_structure.yaml', 'r') + relaxed_structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + vibrational_energies, vibrational_entropy, vibrational_entropy_term, vibrational_partition_func, zero_point_energy, transition_state, energy_minimum = vibrations(parameters_id6, relaxed_structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 6 + file=open('vibrational_energies.yaml', 'w') + yaml.dump(vibrational_energies, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 6 + file=open('vibrational_entropy.yaml', 'w') + yaml.dump(vibrational_entropy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 6 + file=open('vibrational_entropy_term.yaml', 'w') + yaml.dump(vibrational_entropy_term, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 6 + file=open('vibrational_partition_func.yaml', 'w') + yaml.dump(vibrational_partition_func, file, default_flow_style=False) + file.close + + #Dump Output #5 from subroutine #1 in routine # 6 + file=open('zero_point_energy.yaml', 'w') + yaml.dump(zero_point_energy, file, default_flow_style=False) + file.close + + #Dump Output #6 from subroutine #1 in routine # 6 + file=open('transition_state.yaml', 'w') + yaml.dump(transition_state, file, default_flow_style=False) + file.close + + #Dump Output #7 from subroutine #1 in routine # 6 + file=open('energy_minimum.yaml', 'w') + yaml.dump(energy_minimum, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 6 + + #Read Input #1 from subroutine #2 in routine #6 + yaml_stream = open('energy_minimum_id6.yaml', 'r') + energy_minimum_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #2 in routine #6 + yaml_stream = open('energy.yaml', 'r') + energy = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #2 in routine #6 + yaml_stream = open('zero_point_energy_id6.yaml', 'r') + zero_point_energy_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #4 from subroutine #2 in routine #6 + yaml_stream = open('vibrational_entropy_term_id6.yaml', 'r') + vibrational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #5 from subroutine #2 in routine #6 + yaml_stream = open('rotational_entropy_term_id6.yaml', 'r') + rotational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #6 from subroutine #2 in routine #6 + yaml_stream = open('translational_entropy_term_id6.yaml', 'r') + translational_entropy_term_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(energy_minimum_id6, np.number): + energy_minimum = dict(energy_minimum= float(energy_minimum_id6)) +else: + energy_minimum = dict(energy_minimum= energy_minimum_id6) + +if isinstance(energy, np.number): + energy = dict(energy= float(energy)) +else: + energy = dict(energy= energy) + +if isinstance(zero_point_energy_id6, np.number): + zero_point_energy = dict(zero_point_energy= float(zero_point_energy_id6)) +else: + zero_point_energy = dict(zero_point_energy= zero_point_energy_id6) + +if isinstance(vibrational_entropy_term_id6, np.number): + vibrational_entropy_term = dict(vibrational_entropy_term= float(vibrational_entropy_term_id6)) +else: + vibrational_entropy_term = dict(vibrational_entropy_term= vibrational_entropy_term_id6) + +if isinstance(rotational_entropy_term_id6, np.number): + rotational_entropy_term = dict(rotational_entropy_term= float(rotational_entropy_term_id6)) +else: + rotational_entropy_term = dict(rotational_entropy_term= rotational_entropy_term_id6) + +if isinstance(translational_entropy_term_id6, np.number): + translational_entropy_term = dict(translational_entropy_term= float(translational_entropy_term_id6)) +else: + translational_entropy_term = dict(translational_entropy_term= translational_entropy_term_id6) + + star={**energy_minimum,**energy,**zero_point_energy,**vibrational_entropy_term,**rotational_entropy_term,**translational_entropy_term} + + #Dump Output from Merged Dictionaries # + file=open('star.yaml', 'w') + yaml.dump(star, file, default_flow_style=False) + file.close() + #End of subroutine #2 in routine # 6 +import yaml +import numpy as np +from ueffumax import reaction_energies + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #7 + yaml_stream = open('star.yaml', 'r') + star = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #7 + yaml_stream = open('star_o.yaml', 'r') + star_o = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #3 from subroutine #1 in routine #7 + yaml_stream = open('o_two.yaml', 'r') + o_two = yaml.load(yaml_stream, Loader=yaml.Loader) + + # Merge Multiple Dictionaries +if isinstance(star, np.number): + star = dict(star= float(star)) +else: + star = dict(star= star) + +if isinstance(star_o, np.number): + star_o = dict(star_o= float(star_o)) +else: + star_o = dict(star_o= star_o) + +if isinstance(o_two, np.number): + o_two = dict(o_two= float(o_two)) +else: + o_two = dict(o_two= o_two) + + properties={**star,**star_o,**o_two} + + #Dump Output from Merged Dictionaries # + file=open('properties.yaml', 'w') + yaml.dump(properties, file, default_flow_style=False) + file.close() + #End of subroutine #1 in routine # 7 + + #Read Input #1 from subroutine #2 in routine #7 + yaml_stream = open('properties.yaml', 'r') + properties = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #2 in routine #7 + yaml_stream = open('reactions.yaml', 'r') + reactions = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #2 + reaction = reaction_energies(properties, reactions) + + + # Dump outputs into yaml files from subroutine #2 + + #Dump Output #1 from subroutine #2 in routine # 7 + file=open('reaction.yaml', 'w') + yaml.dump(reaction, file, default_flow_style=False) + file.close + #End of subroutine #2 in routine # 7 +import yaml +import numpy as np +from ueffumax import vibrations + +if __name__ == '__main__': + + + #Read Input #1 from subroutine #1 in routine #8 + yaml_stream = open('parameters_id6.yaml', 'r') + parameters_id6 = yaml.load(yaml_stream, Loader=yaml.Loader) + + + #Read Input #2 from subroutine #1 in routine #8 + yaml_stream = open('relaxed_structure.yaml', 'r') + relaxed_structure = yaml.load(yaml_stream, Loader=yaml.Loader) + + + # Call subroutine #1 + vibrational_energies, vibrational_entropy, vibrational_entropy_term, vibrational_partition_func, zero_point_energy, transition_state, energy_minimum = vibrations(parameters_id6, relaxed_structure) + + + # Dump outputs into yaml files from subroutine #1 + + #Dump Output #1 from subroutine #1 in routine # 8 + file=open('vibrational_energies.yaml', 'w') + yaml.dump(vibrational_energies, file, default_flow_style=False) + file.close + + #Dump Output #2 from subroutine #1 in routine # 8 + file=open('vibrational_entropy.yaml', 'w') + yaml.dump(vibrational_entropy, file, default_flow_style=False) + file.close + + #Dump Output #3 from subroutine #1 in routine # 8 + file=open('vibrational_entropy_term.yaml', 'w') + yaml.dump(vibrational_entropy_term, file, default_flow_style=False) + file.close + + #Dump Output #4 from subroutine #1 in routine # 8 + file=open('vibrational_partition_func.yaml', 'w') + yaml.dump(vibrational_partition_func, file, default_flow_style=False) + file.close + + #Dump Output #5 from subroutine #1 in routine # 8 + file=open('zero_point_energy.yaml', 'w') + yaml.dump(zero_point_energy, file, default_flow_style=False) + file.close + + #Dump Output #6 from subroutine #1 in routine # 8 + file=open('transition_state.yaml', 'w') + yaml.dump(transition_state, file, default_flow_style=False) + file.close + + #Dump Output #7 from subroutine #1 in routine # 8 + file=open('energy_minimum.yaml', 'w') + yaml.dump(energy_minimum, file, default_flow_style=False) + file.close + #End of subroutine #1 in routine # 8 + + #Read Input #1 from subroutine #2 in routine #8 + yaml_stream = open('energy_minimum_id6.yaml', 'r') + energy_minimum_id6 = yaml.load(ya