.gitlab-ci.yml
LICENSE
MANIFEST.in
README.md
environment.yml
fworker_05640893-a843-4578-8813-c65e01a48da4.yaml
fworker_5ff55305-88c5-451d-8ebf-7990ce9723ef.yaml
fworker_835e6ce6-9eee-4804-872c-d2c8e08c26ac.yaml
fworker_8af910f9-da55-40e2-bbe1-c75d3ffac115.yaml
fworker_923151d7-867d-4097-9523-4055185fdf34.yaml
fworker_d6aab98e-3f86-46c3-a0b5-0b4f5fc95d7f.yaml
fworker_horeka.yaml
jupyter_config.json
launchpad_05640893-a843-4578-8813-c65e01a48da4.yaml
launchpad_5ff55305-88c5-451d-8ebf-7990ce9723ef.yaml
launchpad_835e6ce6-9eee-4804-872c-d2c8e08c26ac.yaml
launchpad_8af910f9-da55-40e2-bbe1-c75d3ffac115.yaml
launchpad_923151d7-867d-4097-9523-4055185fdf34.yaml
launchpad_d6aab98e-3f86-46c3-a0b5-0b4f5fc95d7f.yaml
launchpad_horeka.yaml
monty.storage.cfg
pyproject.toml
qadapter_05640893-a843-4578-8813-c65e01a48da4.yaml
qadapter_5ff55305-88c5-451d-8ebf-7990ce9723ef.yaml
qadapter_835e6ce6-9eee-4804-872c-d2c8e08c26ac.yaml
qadapter_8af910f9-da55-40e2-bbe1-c75d3ffac115.yaml
qadapter_923151d7-867d-4097-9523-4055185fdf34.yaml
qadapter_d6aab98e-3f86-46c3-a0b5-0b4f5fc95d7f.yaml
qadapter_horeka.yaml
setup.cfg
setup.py
wfgenes_logo.png
.ipynb_checkpoints/environment-checkpoint.yml
.vscode/launch.json
.vscode/settings.json
notebooks/FW.json
notebooks/fworker_.yaml
notebooks/fworker_horeka
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notebooks/fworker_horeka.yaml
notebooks/fworker_test.yaml
notebooks/launchpad_.yaml
notebooks/launchpad_horeka
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notebooks/launchpad_horeka.yaml
notebooks/launchpad_test.yaml
notebooks/qadapter_.yaml
notebooks/qadapter_horeka
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notebooks/qadapter_horeka.yaml
notebooks/qadapter_test.yaml
notebooks/launcher_2022-03-10-17-09-52-298122/FW.json
notebooks/launcher_2022-03-10-17-10-27-619980/FW.json
notebooks/launcher_2022-03-10-17-12-02-004468/FW.json
notebooks/launcher_2022-03-10-17-13-39-624813/FW.json
notebooks/launcher_2022-05-03-10-06-59-462809/FW.json
notebooks/launcher_2022-05-03-10-20-27-415150/FW.json
notebooks/launcher_2022-05-03-10-21-02-069909/FW.json
notebooks/launcher_2022-05-03-10-28-35-525763/FW.json
notebooks/launcher_2022-05-05-12-52-05-528742/FW.json
rst/.gitlab-ci.yml
src/.vscode/launch.json
src/wfgenes/__init__.py
src/wfgenes/wfgenes_gui.py
src/wfgenes.egg-info/PKG-INFO
src/wfgenes.egg-info/SOURCES.txt
src/wfgenes.egg-info/dependency_links.txt
src/wfgenes.egg-info/entry_points.txt
src/wfgenes.egg-info/requires.txt
src/wfgenes.egg-info/top_level.txt
src/wfgenes/core/BUILTIN.py
src/wfgenes/core/__init__.py
src/wfgenes/core/builtin_wfgenes.py
src/wfgenes/core/clean_wfgenes.py
src/wfgenes/core/dask_executor.cfg
src/wfgenes/core/dask_import.cfg
src/wfgenes/core/dask_wfgenes.py
src/wfgenes/core/dot_wfgenes.py
src/wfgenes/core/executor_arg_parser.cfg
src/wfgenes/core/fireworks_wfgenes.py
src/wfgenes/core/initial_wfgenes.py
src/wfgenes/core/parsl_config.cfg
src/wfgenes/core/parsl_import.cfg
src/wfgenes/core/parsl_wfgenes.py
src/wfgenes/core/pywrapper_wfgenes.py
src/wfgenes/core/resources.yml
src/wfgenes/core/rgg_to_wconfig.py
src/wfgenes/core/run_pywrapper.py
src/wfgenes/core/simstack_wfgenes.py
src/wfgenes/core/wconfig_schema.json
src/wfgenes/core/wfgenes.yml
src/wfgenes/core/wfgenes_executor.py
src/wfgenes/core/wfgenes_generator.py
src/wfgenes/core/wgenerator.py
src/wfgenes/engine/__init__.py
src/wfgenes/engine/wfengine.py
src/wfgenes/engine/wfengine_jupyter.py
src/wfgenes/engine/wfengine_remote.py
src/wfgenes/engine/wfengine_test.py
src/wfgenes/fig/notebook.png
src/wfgenes/fig/slurm_multi.png
src/wfgenes/fig/slurm_single.png
src/wfgenes/fig/wfgenes_logo.png
src/wfgenes/intro_examples/__init__.py
src/wfgenes/intro_examples/coupling_workflow/__init__.py
src/wfgenes/intro_examples/coupling_workflow/coupled_workflow.yml
src/wfgenes/intro_examples/coupling_workflow/wconfig_simple.yaml
src/wfgenes/intro_examples/coupling_workflow/.ipynb_checkpoints/coupled_workflow-checkpoint.yml
src/wfgenes/intro_examples/coupling_workflow/.ipynb_checkpoints/wconfig_simple-checkpoint.yaml
src/wfgenes/intro_examples/coupling_workflow/inputs/__init__.py
src/wfgenes/intro_examples/coupling_workflow/inputs/constant_y.yaml
src/wfgenes/intro_examples/coupling_workflow/inputs/constant_z.yaml
src/wfgenes/intro_examples/coupling_workflow/inputs/data.yaml
src/wfgenes/intro_examples/coupling_workflow/inputs/list_length.yaml
src/wfgenes/intro_examples/ct-workflow/__init__.py
src/wfgenes/intro_examples/ct-workflow/morphology.yaml
src/wfgenes/intro_examples/ct-workflow/parameters.yaml
src/wfgenes/intro_examples/ct-workflow/reorganization_energy.yaml
src/wfgenes/intro_examples/ct-workflow/wconfig_ct.yaml
src/wfgenes/intro_examples/foreach_sample/__init__.py
src/wfgenes/intro_examples/foreach_sample/wconfig.yaml
src/wfgenes/intro_examples/foreach_sample/wconfig_simple.yaml
src/wfgenes/intro_examples/foreach_sample/.ipynb_checkpoints/wconfig-checkpoint.yaml
src/wfgenes/intro_examples/foreach_sample/inputs/constant_y.yaml
src/wfgenes/intro_examples/foreach_sample/inputs/constant_z.yaml
src/wfgenes/intro_examples/foreach_sample/inputs/data.yaml
src/wfgenes/intro_examples/foreach_sample/inputs/list_length.yaml
src/wfgenes/intro_examples/foreach_sample/inputs/.ipynb_checkpoints/list_length-checkpoint.yaml
src/wfgenes/intro_examples/motion_capture/__init__.py
src/wfgenes/intro_examples/motion_capture/wconfig.yaml
src/wfgenes/intro_examples/motion_capture/.ipynb_checkpoints/wconfig-Copy1-checkpoint.yaml
src/wfgenes/intro_examples/motion_capture/.ipynb_checkpoints/wconfig-checkpoint.yaml
src/wfgenes/intro_examples/multihith/__init__.py
src/wfgenes/intro_examples/multihith/wconfig-orroercat-full.yaml
src/wfgenes/intro_examples/multihith/workflow_version_1.json
src/wfgenes/intro_examples/multihith/workflow_version_1.yaml
src/wfgenes/intro_examples/multihith/workflow_version_2.json
src/wfgenes/intro_examples/multihith/workflow_version_2.yaml
src/wfgenes/intro_examples/multihith/workflow_version_3.json
src/wfgenes/intro_examples/multihith/workflow_version_3.yaml
src/wfgenes/intro_examples/multihith/.ipynb_checkpoints/workflow_version_1-checkpoint.json
src/wfgenes/intro_examples/multihith/.ipynb_checkpoints/workflow_version_1-checkpoint.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/Mstar structure.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/bader parameters.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/normal mode analysis parameters.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/parameters H2.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/parameters H2O.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/reactions.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/relaxation parameters.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/relaxed structure id17.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/relaxed structure id18.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/relaxed structure id19.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/rotational entropy term.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/structure *O.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/structure *OH.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/structure *OOH.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/temperature.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs-orroercat/translational entropy term.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_ct/morphology.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_ct/parameters.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_ct/reorganization_energy.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/energy_minimum_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/parameters_id0.yaml
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src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/parameters_id5.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/reactions.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/rotational_entropy_term_id2.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/rotational_entropy_term_id3.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/rotational_entropy_term_id6.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/total_entropy_term_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/translational_entropy_term_id3.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/translational_entropy_term_id6.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_1/zero_point_energy_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/energy_minimum_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/parameters_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/parameters_id1.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/parameters_id2.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/parameters_id3.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/parameters_id4.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/parameters_id5.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/parameters_id6.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/reactions.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/rotational_entropy_term_id3.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/rotational_entropy_term_id6.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/total_entropy_term_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/translational_entropy_term_id3.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/translational_entropy_term_id6.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_2/zero_point_energy_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/energy_minimum_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/parameters_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/parameters_id1.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/parameters_id2.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/parameters_id3.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/parameters_id5.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/parameters_id6.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/parameters_id7.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/reactions.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/rotational_entropy_term.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/rotational_entropy_term_id3.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/rotational_entropy_term_id4.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/rotational_entropy_term_id8.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/total_entropy_term.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/total_entropy_term_id0.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/translational_entropy_term_id4.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/translational_entropy_term_id8.yaml
src/wfgenes/intro_examples/multihith/inputs/inputs_slab_version_3/zero_point_energy_id0.yaml
src/wfgenes/intro_examples/rgg/__init__.py
src/wfgenes/intro_examples/rgg/wconfig.yaml
src/wfgenes/intro_examples/rgg/wconfig_10nodes.yaml
src/wfgenes/intro_examples/rgg/.ipynb_checkpoints/wconfig-checkpoint.yaml
src/wfgenes/intro_examples/rgg/.ipynb_checkpoints/wconfig_10nodes-checkpoint.yaml
src/wfgenes/intro_examples/rgg/lib/__init__.py
src/wfgenes/intro_examples/rgg/lib/my_function.py
src/wfgenes/intro_examples/simple_workflow/wconfig-mohammed.yaml
src/wfgenes/intro_examples/simple_workflow/wconfig.yaml
src/wfgenes/intro_examples/simple_workflow/.ipynb_checkpoints/wconfig-checkpoint.yaml
src/wfgenes/intro_examples/simple_workflow/.ipynb_checkpoints/wconfig-mohammed-checkpoint.yaml
src/wfgenes/intro_examples/simple_workflow/inputs/message.yaml
src/wfgenes/query/__init__.py
src/wfgenes/query/dbquery copy.py
src/wfgenes/query/dbquery.py
src/wfgenes/query/wfquery copy.py
src/wfgenes/query/wfquery.py
unittest/resources.yml