Update 124 files

- /Workshop4/workshop_files_mark_1/mace/.gitkeep
- /Workshop4/workshop_files_mark_1/aseMolec/README.md
- /Workshop4/workshop_files_mark_1/aseMolec/setup.py
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- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/anaAtoms.py
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/evalUtils.py
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/extAtoms.py
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/ioLammps.py
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec/pltProps.py
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/PKG-INFO
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/SOURCES.txt
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/dependency_links.txt
- /Workshop4/workshop_files_mark_1/aseMolec/aseMolec.egg-info/top_level.txt
- /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/__init__.py
- /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/anaAtoms.py
- /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/evalUtils.py
- /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/extAtoms.py
- /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/ioLammps.py
- /Workshop4/workshop_files_mark_1/aseMolec/build/lib/aseMolec/pltProps.py
- /Workshop4/workshop_files_mark_1/data/solvent_train.xyz.idx
- /Workshop4/workshop_files_mark_1/data/solvent_train.xyz
- /Workshop4/workshop_files_mark_1/data/volumeScan.xyz
- /Workshop4/workshop_files_mark_1/data/solvent_xtb.xyz
- /Workshop4/workshop_files_mark_1/data/solvent_test.xyz
- /Workshop4/workshop_files_mark_1/data/solvent_molecs.xyz
- /Workshop4/workshop_files_mark_1/mace/LICENSE.md
- /Workshop4/workshop_files_mark_1/mace/README.md
- /Workshop4/workshop_files_mark_1/mace/pyproject.toml
- /Workshop4/workshop_files_mark_1/mace/setup.cfg
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/__init__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/__version__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/calculators/__init__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/calculators/lammps_mace.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/calculators/mace.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/data/__init__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/data/atomic_data.py
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- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/__init__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/blocks.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/irreps_tools.py
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- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/radial.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/modules/symmetric_contraction.py
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- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/__init__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/arg_parser.py
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- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/utils.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/__init__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/batch.py
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- /Workshop4/workshop_files_mark_1/mace/build/lib/mace/tools/torch_geometric/utils.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/tests/__init__.py
- /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_calculator.py
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- /Workshop4/workshop_files_mark_1/mace/build/lib/tests/test_tools.py
- /Workshop4/workshop_files_mark_1/mace/mace/__init__.py
- /Workshop4/workshop_files_mark_1/mace/mace/__version__.py
- /Workshop4/workshop_files_mark_1/mace/mace/__pycache__/__init__.cpython-310.pyc
- /Workshop4/workshop_files_mark_1/mace/mace/__pycache__/__version__.cpython-310.pyc
- /Workshop4/workshop_files_mark_1/mace/mace/calculators/__init__.py
- /Workshop4/workshop_files_mark_1/mace/mace/calculators/lammps_mace.py
- /Workshop4/workshop_files_mark_1/mace/mace/calculators/mace.py
- /Workshop4/workshop_files_mark_1/mace/mace/data/__init__.py
- /Workshop4/workshop_files_mark_1/mace/mace/data/atomic_data.py
- /Workshop4/workshop_files_mark_1/mace/mace/data/neighborhood.py
- /Workshop4/workshop_files_mark_1/mace/mace/data/utils.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/__init__.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/blocks.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/irreps_tools.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/loss.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/models.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/radial.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/symmetric_contraction.py
- /Workshop4/workshop_files_mark_1/mace/mace/modules/utils.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/__init__.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/arg_parser.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/cg.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/checkpoint.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/scatter.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/scripts_utils.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_tools.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/train.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/utils.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/README.md
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/__init__.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/batch.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/data.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/dataloader.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/dataset.py
- /Workshop4/workshop_files_mark_1/mace/mace/tools/torch_geometric/utils.py
- /Workshop4/workshop_files_mark_1/mace/mace.egg-info/PKG-INFO
- /Workshop4/workshop_files_mark_1/mace/mace.egg-info/SOURCES.txt
- /Workshop4/workshop_files_mark_1/mace/mace.egg-info/dependency_links.txt
- /Workshop4/workshop_files_mark_1/mace/mace.egg-info/requires.txt
- /Workshop4/workshop_files_mark_1/mace/mace.egg-info/top_level.txt
- /Workshop4/workshop_files_mark_1/mace/scripts/active_learning_md.py
- /Workshop4/workshop_files_mark_1/mace/scripts/create_lammps_model.py
- /Workshop4/workshop_files_mark_1/mace/scripts/eval_configs.py
- /Workshop4/workshop_files_mark_1/mace/scripts/plot_train.py
- /Workshop4/workshop_files_mark_1/mace/scripts/run_checks.sh
- /Workshop4/workshop_files_mark_1/mace/scripts/run_train.py
- /Workshop4/workshop_files_mark_1/mace/tests/__init__.py
- /Workshop4/workshop_files_mark_1/mace/tests/test_calculator.py
- /Workshop4/workshop_files_mark_1/mace/tests/test_cg.py
- /Workshop4/workshop_files_mark_1/mace/tests/test_data.py
- /Workshop4/workshop_files_mark_1/mace/tests/test_models.py
- /Workshop4/workshop_files_mark_1/mace/tests/test_modules.py
- /Workshop4/workshop_files_mark_1/mace/tests/test_run_train.py
- /Workshop4/workshop_files_mark_1/mace/tests/test_tools.py
- /Workshop4/workshop_files_mark_1/Init.ipynb