schnetpack

View on PyPIReverse Dependencies (2)

2.1.1 schnetpack-2.1.1-py3-none-any.whl

Wheel Details

Project: schnetpack
Version: 2.1.1
Filename: schnetpack-2.1.1-py3-none-any.whl
Download: [link]
Size: 244454
MD5: 630f96bdf348cca22dcc0e8531355679
SHA256: e6170fc9a04864597f2f776693cc3674ff617f8345db110a96eefbac4515ee24
Uploaded: 2024-09-05 11:35:29 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: schnetpack
Version: 2.1.1
Summary: SchNetPack - Deep Neural Networks for Atomistic Systems
Author: Kristof T. Schuett, Michael Gastegger, Stefaan Hessmann, Niklas Gebauer, Jonas Lederer
License: COPYRIGHT Copyright (c) 2018 Kristof Schütt, Michael Gastegger, Pan Kessel, Kim Nicoli All other contributions: Copyright (c) 2018, the respective contributors. All rights reserved. Each contributor holds copyright over their respective contributions. The project versioning (Git) records all such contribution source information. LICENSE The MIT License Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Requires-Python: >=3.10
Requires-Dist: numpy (>=2.0.0)
Requires-Dist: sympy (<=1.12)
Requires-Dist: ase (>=3.21)
Requires-Dist: h5py
Requires-Dist: pyyaml
Requires-Dist: hydra-core (>=1.1.0)
Requires-Dist: torch (>=1.9)
Requires-Dist: pytorch-lightning (>=2.0.0)
Requires-Dist: torchmetrics
Requires-Dist: hydra-colorlog (>=1.1.0)
Requires-Dist: rich
Requires-Dist: fasteners
Requires-Dist: dirsync
Requires-Dist: torch-ema
Requires-Dist: matscipy (>=1.1.0)
Requires-Dist: tensorboard (>=2.17.1)
Requires-Dist: tensorboardX (>=2.6.2.2)
Requires-Dist: tqdm
Requires-Dist: pre-commit
Requires-Dist: black
Requires-Dist: protobuf
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-datadir; extra == "test"
Requires-Dist: pytest-benchmark; extra == "test"
Provides-Extra: test
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 12120 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (74.1.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
schnetpack/__init__.py sha256=TACUk7RzmEh-rCXv-RHO_YZdTqCJu6oDLgbuvytAXdc 530
schnetpack/cli.py sha256=Xu66ebFKyMep2svPmEFz60k5HQL93DceKgPKaNifUZw 8008
schnetpack/properties.py sha256=ygJX9WsPgKvUp4gAYJx_MuzF0MredkfkEhX3N_64VhY 3101
schnetpack/task.py sha256=bo4R2dmVCYLpoISFz2NzAAh9xv-jcVT5sphi4GGJpqk 12691
schnetpack/units.py sha256=FicCjX9wCEkKpsMgMck1VhOyGVAr2a6GJZzvVs7me60 4999
schnetpack/atomistic/__init__.py sha256=MQYXULcWh2dQa8pTNZVJZCqhQfY_QGqZKP69IwdMRKo 193
schnetpack/atomistic/aggregation.py sha256=gTahwnniO_RsB750a8Vq-ILhXjC7lmUkCzcNvyp1cZ0 775
schnetpack/atomistic/atomwise.py sha256=7z8xQZe-C5lJgumvnvmy_dPGpenfuCeVju0Ybhp_7Ek 10632
schnetpack/atomistic/distances.py sha256=oJwtqxvehJEQW3nPUQVx1CAk-0bSMB1mwlVotV1qE4U 1806
schnetpack/atomistic/electrostatic.py sha256=Yt3r_wg77oSU1bmWP_PJRsjjt35Mzvqp5ffZ2Tl6XF0 12651
schnetpack/atomistic/external_fields.py sha256=z_-nkJvuIyE6xaxlPf25lc7snTKOuvzF4mqDue7ftx4 2241
schnetpack/atomistic/nuclear_repulsion.py sha256=i7b61ym3uc17MIZ6woIVppwu4wkhJN7u5A0zAZkdwAU 4044
schnetpack/atomistic/response.py sha256=NSsqZk6LW2Y6SPthhLeajlCmUB7f4patIdS2ua9A3-8 17259
schnetpack/configs/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
schnetpack/configs/predict.yaml sha256=VpOWM-N2ljVUOy8pC-s1bs6zYYZ8RYOaUcnfhssKrfY 1418
schnetpack/configs/train.yaml sha256=oQ7fERU5O-MEEjyCm0kqiq-RPhBb93FzgWFAF5RuNDg 1810
schnetpack/configs/callbacks/checkpoint.yaml sha256=efF5Y1K915oUFK0iRki3lhUfgZh5pAnKue2qD-ybzAs 481
schnetpack/configs/callbacks/earlystopping.yaml sha256=asYUE_MeF9w5kYu9PX9MvaUIGnhAHFYBY6FRpSMUDy4 433
schnetpack/configs/callbacks/ema.yaml sha256=Gi8tHLy4BfMGEq0lwPsbjkQs4p4gILvDEPPBsZY2hIw 77
schnetpack/configs/callbacks/lrmonitor.yaml sha256=CBSb-0BfgZ6AJsq79PRbDxqGZKpfPSZboDRwin7nfk8 101
schnetpack/configs/data/ani1.yaml sha256=aZQf8poDGTVT17KgRhGiJb0Zg4MCExvG7GqJOJUChpk 304
schnetpack/configs/data/custom.yaml sha256=JTXTcHzkYMRsxK_DfpdhHO13vJzNReir4bCNWqcbSNQ 217
schnetpack/configs/data/iso17.yaml sha256=AstdSihAE68RTThHGeSJ_ZruHaE_d9t6nCDr6Eu2_wo 203
schnetpack/configs/data/materials_project.yaml sha256=KpCnprnH84Mv4QFoq6XY6Gc83NxuKwECgLjYEu39iqs 213
schnetpack/configs/data/md17.yaml sha256=k8QMgM38qehyE2oaJeULUQT94aqQsym6NaA6Qt1jBpQ 203
schnetpack/configs/data/md22.yaml sha256=NsZMH-YUsFK_9c7Lc8ZFdvb3YrO_zab-tT2LbHEtOC8 210
schnetpack/configs/data/omdb.yaml sha256=FzJJOi_rp7MZ6nvNS38q6b7jcsGH9b3jzjIZAn2Fv9o 208
schnetpack/configs/data/qm9.yaml sha256=Y41T0J4r_7cczZnY25h558ArDuDumre-CEUU60wbToc 385
schnetpack/configs/data/rmd17.yaml sha256=hfd0r9_f36V6_swEOTo_aIz0w96CHl2SASd3MngiR3w 224
schnetpack/configs/data/sampler/stratified_property.yaml sha256=c_J2zCGzFn0Q9cpIM0bEbJRaPKgEr1diI2DIr6hSqY4 248
schnetpack/configs/experiment/md17.yaml sha256=sDR901ca-W9aQ54K_GfHJM63bEMVcVxBURbq1uMUwAU 1766
schnetpack/configs/experiment/qm9_atomwise.yaml sha256=8rjasZz3yFKwG5La3Xc59dQOaFdPg1axy5OCG8JOsp8 1308
schnetpack/configs/experiment/qm9_dipole.yaml sha256=0kW72R-wMyDAjDfpH2FH6ugVPaIw_mf11hs4sgmIjRA 1050
schnetpack/configs/experiment/response.yaml sha256=-RuYV-bFf5C3pRa5geH7IJGbS-Nq_8GL9yN2TkKKttE 5064
schnetpack/configs/experiment/rmd17.yaml sha256=xxYnPfetKsgVqGz-KAjD7ieLieG7mP7tAU-26P1vn24 1768
schnetpack/configs/globals/default_globals.yaml sha256=bobQsDKalbg89Iif9L1cbW5JpB0Bw477qfiUv9-lzHA 24
schnetpack/configs/logger/aim.yaml sha256=1gw0XPBhA8t52qouU6ynLJSSbqjkrDiX4f2NpcGvy3I 142
schnetpack/configs/logger/csv.yaml sha256=Fa2I1MHTEQ3jBOuEiKK3BOIxjgQ0eGdcFAY_D4ZUndk 139
schnetpack/configs/logger/tensorboard.yaml sha256=FzwJLnAirjJqYhKp1C9LYAxy5Hi_Jxn3tGygy3xufaw 147
schnetpack/configs/logger/wandb.yaml sha256=tWgoDb9jSUfTl7G8Q3tLkl1WeutTFhG4icwE2liEfCs 59
schnetpack/configs/model/nnp.yaml sha256=1CZU_iENfG9q0VQHNU_Dl0Otfk90tCciuuJDoz_kNGI 176
schnetpack/configs/model/representation/field_schnet.yaml sha256=_H8eNSRUJJd4VeYiQSlzT4uAghra4TXYmzCBHuzo0OA 305
schnetpack/configs/model/representation/painn.yaml sha256=RWD4_NGYyU3lqIZRLglggTN4JjqF1I6EEN32wlhbGn0 249
schnetpack/configs/model/representation/schnet.yaml sha256=pYJ-dPjIVd-w3GbnEeXF5UCPQsgY80LqWDCL_w7G4CQ 201
schnetpack/configs/model/representation/so3net.yaml sha256=FwsAQm-c7O1fMoQheWI_XKZgz1D-3tEJPTThCQnqZRU 272
schnetpack/configs/model/representation/radial_basis/bessel.yaml sha256=wN7ZNm0UziX-Wek_4Ic8m2sTOOZZD-6bx0ZwUOqsOmo 76
schnetpack/configs/model/representation/radial_basis/gaussian.yaml sha256=FodUJUOwbQYIHgkbSq5a4pRrc_RKRlz7-pRhs6KpPvE 78
schnetpack/configs/run/default_run.yaml sha256=zfTTvAdNmC_q-9kssSGK9Ks8HBd3VP_EMMl6UfW7Kws 139
schnetpack/configs/task/default_task.yaml sha256=JBIzko2PrY-REojfoNrU7eYpmfEo4G0lR4LSPlc-3aM 139
schnetpack/configs/task/optimizer/adabelief.yaml sha256=2H0cWZwvi2LUjaJ5sTsBbQ8QxjWrmlbBcptnNNO27fs 114
schnetpack/configs/task/optimizer/adam.yaml sha256=olNfDvcJbJUcK106V1MXEtllEWxAIC8JZ1dJ1kz75w4 105
schnetpack/configs/task/optimizer/sgd.yaml sha256=mENi6j8BfuNXS_DEBudY0OlMzj7ewbCvKdhYhKFsK98 153
schnetpack/configs/task/scheduler/reduce_on_plateau.yaml sha256=38SHqD12rHm4SlzgNajf7E0ntJH4BYoDAQ35u6W1VdU 242
schnetpack/configs/trainer/ddp_debug.yaml sha256=_97erxpG6AnTF96YYYp60kHvY1IbjFN7gRNV3L0pzFc 84
schnetpack/configs/trainer/ddp_trainer.yaml sha256=ad51ElOlW_ImDr0HdRjufvNft5oe3ph2JpKxsRn5fjM 87
schnetpack/configs/trainer/debug_trainer.yaml sha256=qRvZkmpgQzcR9OG_iGAHpRHVFm1ybyn0c-6i05JfylQ 116
schnetpack/configs/trainer/default_trainer.yaml sha256=MS-v9s1M5RcnIzxxDhMy8N_moJpRk6l_r_Vtewkl9cs 484
schnetpack/data/__init__.py sha256=hj0m3hVDfEC-RE7NhJHyyF6bH38BEJ9EN7lPyLPEsTo 138
schnetpack/data/atoms.py sha256=w8FUtZkS2qOTCI0OJZmg39M0I_SUHKr5sWUhSmas_XA 19252
schnetpack/data/datamodule.py sha256=GZZEbaXVSn3T9iU2xCcFN-afH7AdwyaZOF9oK6s-GZQ 15413
schnetpack/data/loader.py sha256=-6JXU6mh5WZlKz6ymhMZ4fIbsOQY3t1hhCI0PnzM_8I 2679
schnetpack/data/sampler.py sha256=xzmpeZL-fZnVhrhkG-lfdbPJhQxjz7km3V-Xihe8kl4 3208
schnetpack/data/splitting.py sha256=goK53Y6PfthYxHptyJtFsZQKSwsawAyWhW7Y7ZTyZio 8425
schnetpack/data/stats.py sha256=otyda7T23cNsDzxmj3d-pi35P0K4AWseQtIaPprVUcs 2443
schnetpack/datasets/__init__.py sha256=lT8aM5NT5ytRuPhYvydAA4EMxAF3Y8yc4Vze05ujQlA 194
schnetpack/datasets/ani1.py sha256=9Sd1sSU4Fqpoc3mbPQ8UUYy-Wj2-wbVjeV89OpmM51c 7656
schnetpack/datasets/iso17.py sha256=GtKQJ9Pi9lBEzncrLFsNlIZB3ZdqHE-7hOZbhCGQSpU 6092
schnetpack/datasets/materials_project.py sha256=FKuvLnWHyUPvY53n4_oi2xlwhPwYdouT70UrUoYvCgo 9035
schnetpack/datasets/md17.py sha256=gwfmcIbe1QJmdyzy_qUsxJMcNdLP6YJ-vERczJyLYd0 11732
schnetpack/datasets/md22.py sha256=YDFZibeC1O-5X1oX15wtwrYkoU0jQglz82YCy2Pv8Yg 4502
schnetpack/datasets/omdb.py sha256=dip-iSh8Gpk_tg6gQuDRwj725woEInyOSW5CLtvj_nM 5605
schnetpack/datasets/qm7x.py sha256=ywXnmnSTJNoTF-xIzbsGwMIFoKs8duZCUu-5MGxywIQ 16523
schnetpack/datasets/qm9.py sha256=lnJSO4qZeJqrh1DeA-Czkkzn3BaEZR9zOKA5_IJ4lRY 9906
schnetpack/datasets/rmd17.py sha256=jz_NCqBetMAIvoSWBYNFmTlgRTYsHm1e0BJ-28vUFQw 9165
schnetpack/datasets/tmqm.py sha256=zxG3IDNjrbRRZdGlsSLXh0t1SSB5Z1FhEQ-opE_jJ6E 7679
schnetpack/interfaces/__init__.py sha256=SjbRnbY86uRQbBcoUTDDp7TI3PBbGCyz51NudGPcIAM 67
schnetpack/interfaces/ase_interface.py sha256=dURWkqHd-s_jyK4J94wJ82Bq2F9qU27BOHo2E-ZHW8s 21613
schnetpack/interfaces/batchwise_optimization.py sha256=SExD3J-hC7W5F83OVx1FGWmFrBXXcC2LBVmyVzBK0ZY 29371
schnetpack/md/__init__.py sha256=Rb5hagIB0oHMv9Nn3Dar37DZUPnvt4LXvx9eK-0zS5o 353
schnetpack/md/cli.py sha256=OxsUxbsOAirs1CAx9hQejvQydMG_Oe99VZ8bpXcLyU4 12194
schnetpack/md/initial_conditions.py sha256=NH4QlzxxK_rwbVUuhmF-GAOM_RA750LKWRbcV46yhyE 7581
schnetpack/md/integrators.py sha256=GM7XuUVX8qKhAXde43AoDolL-s4fYi_NBuH-nu6bTjs 10668
schnetpack/md/neighborlist_md.py sha256=TqPKAOFEoBS9jydRoPNq2JvcKxaHahydQFtgt3zHNlI 8887
schnetpack/md/simulator.py sha256=w9IirjSnS5XqolZDDToBtVLEm4nm2e4sN01Cilv2rjo 9849
schnetpack/md/system.py sha256=eVwLmp17t2YEbuZwuETxzv4WC0gmNi1113F9gN4LNz0 25558
schnetpack/md/calculators/__init__.py sha256=6r-CAVVUprHv36uQMWrCkH5djSfUiyz_AiZ6VJLf5MY 227
schnetpack/md/calculators/base_calculator.py sha256=iQqiAIN1_OXyQTjdm9SDCRjNIo5CYDwI3UnVGFb5o0Q 17448
schnetpack/md/calculators/ensemble_calculator.py sha256=wIJvzpdLt6yxX5q5UyyjYu-ro9NBAGLMjslgdNBVgp0 2670
schnetpack/md/calculators/lj_calculator.py sha256=PJep7BKPb_OGGcOtx81xYNI7O4e1WjV36UwlNgIfIMI 8752
schnetpack/md/calculators/orca_calculator.py sha256=k8MKj21wFoH-c9eOyz5N_uwhlOpS-HVqwRsrY56Jc98 9993
schnetpack/md/calculators/schnetpack_calculator.py sha256=ZaXXCD-hEsQR3yh5FzPk8ffUbNJ0oE-dV8ejU-nEm8E 9429
schnetpack/md/data/__init__.py sha256=wvcibAUxzvEsgMsqVSyq422h-DuPEagX5cmj1Wj2uGw 48
schnetpack/md/data/hdf5_data.py sha256=S6yfVG3FhQD_YAcu-uxsRvrjhLAqMcIEf-vrI2HOynM 18347
schnetpack/md/data/spectra.py sha256=rj6U32ak720DhFxjpVIZ-RIZ9OLXcHYXoN2zcEHs_d8 16806
schnetpack/md/md_configs/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
schnetpack/md/parsers/__init__.py sha256=YJOfWqVZHhSwhfkkeV3deN6t173FX8LdQsjGp9qtgxE 27
schnetpack/md/parsers/orca_parser.py sha256=81fVXwOjUWh91P6_qySVCBfU1vERZTkk6Ip8jJhrHBQ 27148
schnetpack/md/simulation_hooks/__init__.py sha256=iDeXOVSTl1LXSZgMVank-VbTMI9NWMDCc4xheW3wJnE 171
schnetpack/md/simulation_hooks/barostats.py sha256=SZgmC4HzVdViqQ8k-GUO9ZMmWw8RpfOkQcNe4Hg3Dmo 38673
schnetpack/md/simulation_hooks/barostats_rpmd.py sha256=AgixP4-UQlAYAhNZBsLB3LmhTlMmvABqSJDHHSeQD0g 7798
schnetpack/md/simulation_hooks/basic_hooks.py sha256=arRDqkceNyvg335-1t2RSPKRUWinTg9j7AIuD_xraGg 2102
schnetpack/md/simulation_hooks/callback_hooks.py sha256=plqeXczeESHFip6HiH6KNKLXOPivCWapgil5uPLc5PY 31179
schnetpack/md/simulation_hooks/thermostats.py sha256=IluxXgoYtlMdn_kRorpYTnmsI3Pg6GdRFrGbsnbPers 29576
schnetpack/md/simulation_hooks/thermostats_rpmd.py sha256=r7rGs85fZ1h-dyV_8sag8v-3tf_2QNtRruL3XmSGbos 19691
schnetpack/md/utils/__init__.py sha256=z13fH4Aqfc0JeX5ga_adcPBnjIyX5VL6VPK_4lG2dYk 4489
schnetpack/md/utils/md_config.py sha256=41lsL1K4t_1CSPKzGUNkeyZRM6LejKpB0Mf81e0F9Ro 9693
schnetpack/md/utils/normal_model_transformation.py sha256=Xf0sv3LN1t02nRIsT03xryQSfxH_eulgzxp54LBx0NE 3960
schnetpack/md/utils/thermostat_utils.py sha256=Kvs8x4WFbrDr4FhFZ8R7WNxjjdQvd-ZpSw0egWy-CRE 6991
schnetpack/model/__init__.py sha256=ERmmOxz_9mUkIuccNbzUa5Y6gVLLVDdyc4cCxbCCUbY 20
schnetpack/model/base.py sha256=SbiP9DoRmIbjEoPyiLjPuIeuoHc6vn99AsHCtXowXQg 7013
schnetpack/nn/__init__.py sha256=o-1OHXDnvBBjQX8q8nzHvlZOAoAj5mg-CUvsnJ1Thm8 546
schnetpack/nn/activations.py sha256=Mc9ABNfIter7U3L6c7PjM-vbt1AdDpuLyW9qRfH93H4 2688
schnetpack/nn/base.py sha256=etuNES6peDdQYbwLp1l0IFMWuy8VXXbdPu1TRyaPxqY 1584
schnetpack/nn/blocks.py sha256=TcdLgjy_X-PYTalEN4jiDC2GtZ_xJIEGfWdaO4lc0Io 9766
schnetpack/nn/cutoff.py sha256=EU28SzNBFCGa5v33NXu4nPjiNmOFh7M5zK06g0UyWwo 4560
schnetpack/nn/embedding.py sha256=2SGfa7h13c9SVVCjrNBTAXIRazZwlRZO6jK15tWny6M 19707
schnetpack/nn/equivariant.py sha256=f-JzVxARr0iA2ZRl49odttDYCLx3tJPsN1l_6wVFzWk 2233
schnetpack/nn/radial.py sha256=Cu_BcC9rsFZvnbZN6oK4DXArUXschaVgQI1Bee_2Ovg 3595
schnetpack/nn/scatter.py sha256=Eb2ynco2T3YQ4TurAzIWgXAfr2rSH7K2YmCVOfZW_hc 770
schnetpack/nn/so3.py sha256=ZwPABMXjrsaCChh9idqaRw8GO82W-eSLKxCbWMvLezY 11109
schnetpack/nn/utils.py sha256=ABoDYRL6twQcM1KYcc8nViHOCB3Irnxq0cdQSX44AqU 3784
schnetpack/nn/ops/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
schnetpack/nn/ops/math.py sha256=Nz29frE3viAhCr7Z7vJE5d0Ee8bZr94oYPr8go5mPHo 238
schnetpack/nn/ops/so3.py sha256=Wkt01-8mMPzt0zPp36CSsxsuUyfiDP2bW4T5RJf4VPQ 4186
schnetpack/representation/__init__.py sha256=haNE-k6g6o7vzwcc3Gfdcmv8SiRWr6rePFz0bhD1FSc 93
schnetpack/representation/field_schnet.py sha256=KJJEpJEr5gHZ3emPiqX1O-nTKHTmMLuN2-5ySeyAMpk 15766
schnetpack/representation/painn.py sha256=InQUvPdQXKAI-fzJJoGlcxlQ76aG-o9DUvt8i0IRlgs 8800
schnetpack/representation/schnet.py sha256=o-25LLMzvbTKuJx539UKwcg5epwe54Icg6oyqpW_dPg 6086
schnetpack/representation/so3net.py sha256=NYntmtR0-L9UsJxhMOY21M7qmHxYFHq7P6IuaRcileM 5716
schnetpack/train/__init__.py sha256=cI-ovDh30uuiymTzeHaSYlakLRRRDJjmRMUyRexqUBY 53
schnetpack/train/callbacks.py sha256=4ZdiDEYiXuQt5EM7C-HwD1M2ownfwqNO9gInH4ybigI 5191
schnetpack/train/lr_scheduler.py sha256=zOq4Z-ySq7DMgiBDuY3gMGuA6F0puvdFZgF74WbKWDg 3367
schnetpack/train/metrics.py sha256=LlOZnAcNKtJwopbrvhG6K3i5VsYtx1yjXUG2PoNUJ0E 3848
schnetpack/transform/__init__.py sha256=PaEZQy0DSu0pnMIEPdKqtwUqse_O-2BD2BhMvaegOa4 707
schnetpack/transform/atomistic.py sha256=CRfDMK6t-fBVFtdoFKNCbvuQRb3Rm_N9Juq3pKIKB6s 9600
schnetpack/transform/base.py sha256=kBNsa957XTou7lMBaZ6BXVTWVjHmx9boe9vYEpYBOkI 1350
schnetpack/transform/casting.py sha256=DKUOfygdOdO8ZpQ3T7rJRd2oAmUaJe92h0ssVuETjQo 1198
schnetpack/transform/neighborlist.py sha256=ncsIOd_zoxnSVggjSXtLRpdgZHXA5Vppp3tCsJUQoq4 24316
schnetpack/transform/response.py sha256=xhodXDroPBL3ATgmVC0lY84X9cH74aL5S9R_GtPCaS8 1461
schnetpack/utils/__init__.py sha256=Y6XWzauIjomushr-BXC7OSyjh_ywozg26r5c60nhvlk 2595
schnetpack/utils/compatibility.py sha256=gE5pdSbJxC6GzmHsI4qqN7_2_OGJyqSgv6MlihouxLE 1514
schnetpack/utils/script.py sha256=ehbOPoGaiF_aOrtKgS3hyATidijE43IbCf6O1mbKoB4 2026
schnetpack-2.1.1.data/scripts/spkconvert sha256=_rR1MwTCX_dJnubeUCad1GIt0bkR6QhsxMex6P30LrE 2832
schnetpack-2.1.1.data/scripts/spkdeploy sha256=zLTIGvfXk0do24YwF4BE7eN6kl0Kbg2oUEtV5BZhmMo 1778
schnetpack-2.1.1.data/scripts/spkmd sha256=V0oKDp-iTKKywwI0_WpQ8qLAJcZqgpiRd8mGoA5zj5c 88
schnetpack-2.1.1.data/scripts/spkpredict sha256=AyurF3acmR1l_BkbsdXKG7r3csSg4W362-SuPDVw8Zg 84
schnetpack-2.1.1.data/scripts/spktrain sha256=Pv45ogpannBYR24S9gta1TKObdRpPQcmOFcsVLPgjV0 82
scripts/spkconvert sha256=_Q6UTEepBw7NlM0lKdXZkcJK-NBWiEZmmoihVaAmius 2846
scripts/spkdeploy sha256=zyxYipL2KFDOpxQbY-LYprXXNGtRqM1LCQ9A88uU-bM 1792
scripts/spkmd sha256=AHLViVAxo-ONiZVPuW7UggI4c_osRFmDTnRGiyS3DSg 102
scripts/spkpredict sha256=UKQpS8pUATj25Ifx2Q4SWlt8CRsexhXO8-jiNBoXR2k 98
scripts/spktrain sha256=9P17LQf02Nh6VS4YRrDUNRRnSspI_tdNwbk0jVXNHOg 96
schnetpack-2.1.1.dist-info/LICENSE sha256=W5GGLPDhxNRRFKrmA5CQjPbt5nUIYtXMHBC0_MqCQsI 1386
schnetpack-2.1.1.dist-info/METADATA sha256=kefm0u4RJvuMkPVJOF-VIo0Hub_bsnamSW6PdZi8Zgo 14823
schnetpack-2.1.1.dist-info/WHEEL sha256=cVxcB9AmuTcXqmwrtPhNK88dr7IR_b6qagTj0UvIEbY 91
schnetpack-2.1.1.dist-info/top_level.txt sha256=PQRgsy7q-WNYJm63maA4Xgl3wDoH31nUyFRFa0Q5Zqo 19
schnetpack-2.1.1.dist-info/RECORD

top_level.txt

schnetpack
scripts