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52 lines
1.8 KiB
Python
52 lines
1.8 KiB
Python
# Copyright 2021 DeepMind Technologies Limited
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#
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# Licensed under the Apache License, Version 2.0 (the "License");
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# you may not use this file except in compliance with the License.
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# You may obtain a copy of the License at
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#
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# https://www.apache.org/licenses/LICENSE-2.0
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#
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# Unless required by applicable law or agreed to in writing, software
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# distributed under the License is distributed on an "AS IS" BASIS,
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# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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# See the License for the specific language governing permissions and
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# limitations under the License.
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"""Setup for DM21 functionals interface to PySCF."""
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from setuptools import setup
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REQUIRED_PACKAGES = [
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'absl-py',
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'attrs',
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# Note PySCF 1.7.6 and older do not support h5py 3.3.0:
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# https://github.com/pyscf/pyscf/issues/1016
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'h5py',
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'numpy',
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# Note DM21 functionals are compatible with PySCF 1.7.6 if an older version
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# of h5py is used.
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'pyscf>=2.0',
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'tensorflow',
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'tensorflow_hub',
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]
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CHECKPOINT_DATA = ['checkpoints/DM21*/*.pb', 'checkpoints/DM21*/variables/*']
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setup(
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name='density_functional_approximation_dm21',
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version='0.1',
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description='An interface to PySCF for the DM21 functionals.',
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url='https://github.com/deepmind/deepmind-research/density_functional_approximation_dm21',
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author='DeepMind',
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author_email='no-reply@google.com',
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# Contained modules and scripts.
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packages=['density_functional_approximation_dm21'],
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package_data={
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'density_functional_approximation_dm21': CHECKPOINT_DATA,
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},
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scripts=['density_functional_approximation_dm21/export_saved_model.py'],
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install_requires=REQUIRED_PACKAGES,
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platforms=['any'],
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license='Apache 2.0',
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extras_require={'testing': ['pytest', 'scipy']},
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)
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