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v0.9.3
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| Original file line number | Diff line number | Diff line change |
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| [project] | ||
| name = "sevenn" | ||
| version = "0.9.3" | ||
| authors = [ | ||
| { name="Yutack Park", email="parkyutack@snu.ac.kr" }, | ||
| { name="Jaesun Kim" }, | ||
| ] | ||
| description = "Scalable EquiVariance Enabled Neural Network" | ||
| readme = "README.md" | ||
| license = { file = "LICENSE" } | ||
| requires-python = ">=3.8" | ||
| classifiers = [ | ||
| "Programming Language :: Python :: 3", | ||
| "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", | ||
| "Operating System :: POSIX :: Linux", | ||
| ] | ||
| dependencies = [ | ||
| "ase", | ||
| "braceexpand", | ||
| "pyyaml", | ||
| "e3nn", | ||
| "tqdm", | ||
| "scikit-learn", | ||
| "torch_geometric", | ||
| "numpy<2.0", | ||
| ] | ||
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| [project.scripts] | ||
| sevenn = "sevenn.main.sevenn:main" | ||
| sevenn_get_model = "sevenn.main.sevenn_get_model:main" | ||
| sevenn_graph_build = "sevenn.main.sevenn_graph_build:main" | ||
| sevenn_inference = "sevenn.main.sevenn_inference:main" | ||
| sevenn_patch_lammps = "sevenn.main.sevenn_patch_lammps:main" | ||
| sevenn_preset = "sevenn.main.sevenn_preset:main" | ||
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| [project.urls] | ||
| Homepage = "https://github.com/MDIL-SNU/SevenNet" | ||
| Issues = "https://github.com/MDIL-SNU/SevenNet/issues" | ||
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| [build-system] | ||
| build-backend = "setuptools.build_meta" | ||
| requires = ["setuptools>=61.0"] | ||
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| [tool.setuptools.package-data] | ||
| sevenn = [ | ||
| "logo_ascii", | ||
| "pair_e3gnn/*.cpp", | ||
| "pair_e3gnn/*.h", | ||
| "pair_e3gnn/patch_lammps.sh", | ||
| "presets/*.yaml", | ||
| "pretrained_potentials/SevenNet_0__11July2024/checkpoint_sevennet_0.pth", | ||
| "pretrained_potentials/SevenNet_0__22May2024/checkpoint_sevennet_0.pth" | ||
| ] | ||
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||
| [tool.setuptools.packages.find] | ||
| include = ["sevenn*"] | ||
| exclude = ["tests*", "example_inputs*", ] |
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| @@ -0,0 +1,40 @@ | ||
| import argparse | ||
| import os | ||
| import subprocess | ||
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| from torch import __version__ | ||
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| from sevenn._const import SEVENN_VERSION | ||
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| # python wrapper of patch_lammps.sh script | ||
| # importlib.resources is correct way to do these things | ||
| # but it changes so frequently to use | ||
| pair_e3gnn_dir = os.path.abspath(f'{os.path.dirname(__file__)}/../pair_e3gnn') | ||
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| description = ( | ||
| f'sevenn version={SEVENN_VERSION}, patch LAMMPS for pair_e3gnn styles' | ||
| ) | ||
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| def main(args=None): | ||
| lammps_dir = cmd_parse_main(args) | ||
| cxx_standard = '17' if __version__.startswith('2') else '14' | ||
| if cxx_standard == '17': | ||
| print('Torch version >= 2.0 detacted, use CXX STANDARD 17') | ||
| else: | ||
| print('Torch version < 2.0 detacted, use CXX STANDARD 14') | ||
| script = f'{pair_e3gnn_dir}/patch_lammps.sh' | ||
| cmd = f'{script} {lammps_dir} {cxx_standard}' | ||
| res = subprocess.run(cmd.split()) | ||
| return res.returncode # is it meaningless? | ||
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| def cmd_parse_main(args=None): | ||
| ag = argparse.ArgumentParser(description=description) | ||
| ag.add_argument('lammps_dir', help='Path to LAMMPS source', type=str) | ||
| args = ag.parse_args() | ||
| return args.lammps_dir | ||
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| if __name__ == '__main__': | ||
| main() |
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| import os | ||
| import argparse | ||
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| import sevenn._const as _const | ||
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| description_preset = ( | ||
| f'sevenn version={_const.SEVENN_VERSION}, sevenn_preset.' | ||
| + ' copy paste preset training yaml file to current directory' | ||
| + ' ex) sevennet_preset fine_tune > my_input.yaml' | ||
| ) | ||
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| preset_help = "Name of preset" | ||
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| def main(args=None): | ||
| preset = cmd_parse_preset(args) | ||
| prefix = os.path.abspath(f'{os.path.dirname(__file__)}/../presets') | ||
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| with open(f"{prefix}/{preset}.yaml", "r") as f: | ||
| print(f.read()) | ||
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| def cmd_parse_preset(args=None): | ||
| ag = argparse.ArgumentParser(description=description_preset) | ||
| ag.add_argument( | ||
| 'preset', choices=['fine_tune', 'sevennet-0', 'base'], | ||
| help = preset_help | ||
| ) | ||
| args = ag.parse_args() | ||
| return args.preset |
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