Wheelodex » Projects » schnetpack

schnetpack

View on PyPI — Reverse Dependencies (2)

2.0.4 schnetpack-2.0.4-py3-none-any.whl

Wheel Details

Project: schnetpack
Version: 2.0.4
Filename: schnetpack-2.0.4-py3-none-any.whl
Download: [link]
Size: 227654
MD5: bd38b9d0f73c60fc4d0b6ec7818590ce
SHA256: 0be8b3e6353c9bf3f67e3c04070d0619e8a9b1a7bff20e81cd116ed38f582360
Uploaded: 2023-09-29 14:32:16 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: schnetpack
Version: 2.0.4
Summary: SchNetPack - Deep Neural Networks for Atomistic Systems
Author: Kristof T. Schuett, Michael Gastegger, Stefaan Hessmann, Niklas Gebauer, Jonas Lederer
Home-Page: https://github.com/atomistic-machine-learning/schnetpack
License: MIT
Requires-Python: >=3.6
Requires-Dist: numpy
Requires-Dist: sympy
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 (==1.0.1)
Requires-Dist: hydra-colorlog (>=1.1.0)
Requires-Dist: rich
Requires-Dist: fasteners
Requires-Dist: dirsync
Requires-Dist: torch-ema
Requires-Dist: matscipy
Requires-Dist: tensorboard
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-datadir; extra == "test"
Requires-Dist: pytest-benchmark; extra == "test"
Provides-Extra: test
License-File: LICENSE
[Description omitted; length: 201 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.41.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
schnetpack/__init__.py sha256=wVmtj8B5TNrMeQ-7xJAN-XJhvexLKwIaPdBFzZDU6s0 506
schnetpack/cli.py sha256=AA4Jp7orXYinyR4HZCJfAWnIuF6q7-6faaZ2YT5MP90 7430
schnetpack/properties.py sha256=5t2_OFQQXbeuSrWeb_aRtbYQvdA85VlmpeXqgEMfPH0 3096
schnetpack/task.py sha256=Fc0fszXGNHZoh7GC4E8q82xid7TPfqP2Q9UW2hKjmAM 12465
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=P31OkKqQwVK-wBxpFOnAcEWx_GKM0v8LiY4j93vBZOM 1708
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=6SiLcLY2u9vi7O8Mzyxpjm4BQRi6y2-Uc-tFhrZP7Vs 1406
schnetpack/configs/train.yaml sha256=Rm0FANHFN9YNJ5E4fU_GI4D9M7GyELVk-t7FbfryTyk 1798
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=bWyM7NJFUXCFDrLGU8rrPVmQwcgw8PZ5k9NftG1CtoU 193
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=etEXIWnL8Cq87o1ZHtenGpOo2kb0OCW3pAAGHG1yD50 221
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/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/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=BNnPmQpUKcuiIuQJK8bS_0DXk5K1TqDT99iYACyK_FQ 127
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=70tij19Nn2HVWwcEK83N1KxzJRnbvfIsMjIXF5L-_rw 115
schnetpack/data/atoms.py sha256=KrMJyStifKY9qm2n_vrgLLMZekVWapl-BDjl3EcLew0 19251
schnetpack/data/datamodule.py sha256=EUl-zR7CqVhd4fIdcNzMUoD53x5XStVZ1ccW-Xkc0uc 14097
schnetpack/data/loader.py sha256=p_i3M8ZMIVb2YDvRt9RXPVAwX2yYcNySPLu8U1XWxJg 2677
schnetpack/data/splitting.py sha256=5gjw_NzG18_aUCMQZKgkcQ_L3LBt7RC0yJBj04A4Yyw 5795
schnetpack/data/stats.py sha256=otyda7T23cNsDzxmj3d-pi35P0K4AWseQtIaPprVUcs 2443
schnetpack/datasets/__init__.py sha256=AiCt8gFQ_SVYkNtqH7Vbvj7w1SlsWkYV3Dg8ILM6uVA 174
schnetpack/datasets/ani1.py sha256=BfIHvuWlhUnEqoAUWKxk2aM2kln_PxQ0MKMnoEEZE7I 7654
schnetpack/datasets/iso17.py sha256=2HrhoP0EyjssjbgqHTBgWeuv6QiZmLLCEVqCmT4UyTA 5260
schnetpack/datasets/materials_project.py sha256=UEfj_6VVJdkDODqLg9weOTlN6GC6LfpzyY6KwT0x5Kg 8955
schnetpack/datasets/md17.py sha256=nwGxuHktbOn9GyQcLXU9nXioR8whhL8vaXPtZX7r89w 11692
schnetpack/datasets/md22.py sha256=YDFZibeC1O-5X1oX15wtwrYkoU0jQglz82YCy2Pv8Yg 4502
schnetpack/datasets/omdb.py sha256=Vvtj0ask4f7q16SUi2MnHCl6QABGpbaTgLBM9NANw4c 5603
schnetpack/datasets/qm9.py sha256=jlEQ0Xl8vYqlwo_1-KpK4_8gSqEIpw9jObld3K7yQOo 9904
schnetpack/datasets/rmd17.py sha256=5WABq1rOtb77Mz-mrvhGicElv8AwORz2Haf4JTT--nA 9054
schnetpack/interfaces/__init__.py sha256=SjbRnbY86uRQbBcoUTDDp7TI3PBbGCyz51NudGPcIAM 67
schnetpack/interfaces/ase_interface.py sha256=Ln4plXir-RnWBGafBI5SLiXyfN--Hu7SqKQHitPYPsQ 21566
schnetpack/interfaces/batchwise_optimization.py sha256=bxHQ7I64-0FlPLdApnmkKCYpHB5rpsm2D5LPFa03PtI 29348
schnetpack/md/__init__.py sha256=xqEiSYiQuVo6DIKFMEG0eVb_fmX6Rs_Eiaz5mjEEj5Y 352
schnetpack/md/cli.py sha256=M7AA0s68fFp0L29vMIdD7CRo94amwSfPuQ3LpXointw 11844
schnetpack/md/initial_conditions.py sha256=kmQkn8ZVYJRxsvfCh3xcvWPyDggTZHurGLNt8lFhlmQ 7580
schnetpack/md/integrators.py sha256=zmPfyhHDSv-1fmQBWELq39lROBrQSc_8n13uwimkEws 10667
schnetpack/md/neighborlist_md.py sha256=TqPKAOFEoBS9jydRoPNq2JvcKxaHahydQFtgt3zHNlI 8887
schnetpack/md/simulator.py sha256=Um0rSwGBbp5si256KAB2gw-C7GV1x_H-bcbwHOsP0k8 9848
schnetpack/md/system.py sha256=WC0W3JlOYH4h6ltJkzlekINkHdUcKa5n8yfnd7Mo8ds 25557
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=XVj5YL9Pa3bbAsaKNoX3BvZ2F2RaoQ5nIO41suFVsbM 9381
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=p_oX5YUpWuglCuXITLHwc4X98p17cVAQ3Dv87i6NZy0 16805
schnetpack/md/md_configs/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
schnetpack/md/md_configs/config.yaml sha256=XDmss-xYt1tlg0MHqD-IV3mx2MDSA2CrmhhmW1AXOHo 433
schnetpack/md/md_configs/calculator/lj.yaml sha256=ChQgF1uHMKDfVTnzLoGU9L0XIUOSe_jlXjkmEqHfZHQ 291
schnetpack/md/md_configs/calculator/orca.yaml sha256=zODoBu0NDF2RxtUXJmWUAszYGxuGfnx0VWeToqqL54Y 327
schnetpack/md/md_configs/calculator/spk.yaml sha256=0dDiLX6_qqgqkpeM-shgldVwSSgzELuyMXWgCa_evkg 276
schnetpack/md/md_configs/calculator/spk_ensemble.yaml sha256=k8duUH1FQdWwPSroVQWyqi4ybNVpmANb0Har1eWjbXA 290
schnetpack/md/md_configs/calculator/neighbor_list/ase.yaml sha256=jVHsNw-oWc5_NJii0fNCt_FJ23btbgdmRxBAsz-Ss6s 209
schnetpack/md/md_configs/calculator/neighbor_list/matscipy.yaml sha256=zwVpAMd2-VqkwsXXYhGMX1v0f5oJm7lvYRtp_IOf_R0 214
schnetpack/md/md_configs/calculator/neighbor_list/torch.yaml sha256=_tgi-m7LHAZwPcYPTADGmwDgXJL6FLJZKiPTPhS9vho 210
schnetpack/md/md_configs/callbacks/checkpoint.yaml sha256=7Im2XxGjuA0T7H8YD5LU8wG_d_JwI6Mn7d_rgnOva-4 119
schnetpack/md/md_configs/callbacks/hdf5.yaml sha256=LCGjMwlqPfcfgJd_O58Tky2ByKsSazoqmMXoVGrVYx0 356
schnetpack/md/md_configs/callbacks/tensorboard.yaml sha256=OW7Hb_cIzQxnNMWA2SzeMv-kKiHGpyfw8rIVcFJn93U 156
schnetpack/md/md_configs/dynamics/base.yaml sha256=FTQkcRFVNcXNsxo-Hc3KWMkWaP_AAQIsixHuiEURLMY 115
schnetpack/md/md_configs/dynamics/barostat/nhc_aniso.yaml sha256=fj3B3OTFwYyKfYcr1ko0b2y57dmR11Z5vSi_dxG9ujQ 269
schnetpack/md/md_configs/dynamics/barostat/nhc_iso.yaml sha256=tK2LSSxvvZcMQUnuEmEGNkinWXh2rVCqmbsGJRIodU8 267
schnetpack/md/md_configs/dynamics/barostat/pile_rpmd.yaml sha256=aP5SVA7hW3Lev5AZPFrEk_48UzaCRGLhv8PVwpW4P40 137
schnetpack/md/md_configs/dynamics/integrator/md.yaml sha256=iMG0EM_sZnwThsx15b6jB7XhAtQ8jWLzY2WgEFaBbwo 70
schnetpack/md/md_configs/dynamics/integrator/rpmd.yaml sha256=Y9U4GUYSPD0cjuINCQHcUJPRunNZPj7lVJYqsuYbBoM 91
schnetpack/md/md_configs/dynamics/thermostat/berendsen.yaml sha256=hHfwxPwY3zNl-WkcT1MUTKvcJKMOWYQinnoY9Z8tQ88 114
schnetpack/md/md_configs/dynamics/thermostat/gle.yaml sha256=4R1I2Uy-szY0Hzwlt71_r9bsz0IoBTgCoRdNNssyQvg 118
schnetpack/md/md_configs/dynamics/thermostat/langevin.yaml sha256=SGyQxF6ufdQ2EqX6h1p3lk7ympA_diHUmIVqZ-ht_Z0 113
schnetpack/md/md_configs/dynamics/thermostat/nhc.yaml sha256=wlq5o2PmUh3mnUthfn3BIu00t4SUgmuFA_epUjc7AyQ 174
schnetpack/md/md_configs/dynamics/thermostat/pi_gle.yaml sha256=ymIjdV79PlD5Ni3abUAbgYEkrkoAdvBcdG2bQNYlrdI 122
schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_global.yaml sha256=qjZ9Sn-8Mr1L_6JU1TXmPaq2jqw4qyMKq7yxPZaFoT0 184
schnetpack/md/md_configs/dynamics/thermostat/pi_nhc_local.yaml sha256=AycawG2rMqOtFxvxooDUWYlOlI0pm6VfQJNZk1tEUsE 183
schnetpack/md/md_configs/dynamics/thermostat/piglet.yaml sha256=eKJX6_QKjvG19z_cDpedC94hqSTJtCaatqRA_6ioUZU 95
schnetpack/md/md_configs/dynamics/thermostat/pile_global.yaml sha256=wdYKze0UzRPKVjDVWRw_YE2HEq91_kdIxlGOIYcq05U 115
schnetpack/md/md_configs/dynamics/thermostat/pile_local.yaml sha256=_1tQV6crR2NsG7qjYo1-iD7WguoIT5I0fQOhq4E8200 114
schnetpack/md/md_configs/dynamics/thermostat/trpmd.yaml sha256=_PNM6m3e-Uo8Ol-UVbVufxiRKhGctLIZ9VyE5syBCAA 104
schnetpack/md/md_configs/system/system.yaml sha256=urn9kCv0S-vhqSLx6VAam728O8iOkOAf005sX_xUgUk 144
schnetpack/md/md_configs/system/initializer/maxwell_boltzmann.yaml sha256=HMHX3DfLDZw1gGq6LTu311hw19G1zHN2qX_Y1iUMrG8 158
schnetpack/md/md_configs/system/initializer/uniform.yaml sha256=2gJ23ZodeSKpR1C9QLrFBVAbm7ng7ROCHBsfu95oboo 149
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=QKi1lhGIiNkmJpZnzhe4VXd-FWy52oXmSbc3im2s9Lo 38720
schnetpack/md/simulation_hooks/barostats_rpmd.py sha256=zey0THAtH8s6T3Dcz6YS7l1saM6XLfADI5KOxXAfAmw 7797
schnetpack/md/simulation_hooks/basic_hooks.py sha256=arRDqkceNyvg335-1t2RSPKRUWinTg9j7AIuD_xraGg 2102
schnetpack/md/simulation_hooks/callback_hooks.py sha256=wvQoHbLpz6CxUsPJRHJmKlEjBxqq8xJ13XbgvYtqaHk 31159
schnetpack/md/simulation_hooks/thermostats.py sha256=_72tOLXzV-GojSwz2RbQ3uWSAmd6nuoSwn93zAl1xec 29575
schnetpack/md/simulation_hooks/thermostats_rpmd.py sha256=FZikjgaY_B3MSDCPlPFzQelNWjm_ANWeKjNqiB3cI-s 19690
schnetpack/md/utils/__init__.py sha256=EPX0CzigErcF06tTsy1sqVoXkpDUe_ugC1809f2C6AM 4487
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=Hv9G0xTVcVS1hBwVWXfMOPQyGgib1UpJ7yYRe_q2ozc 6945
schnetpack/nn/__init__.py sha256=N-UsgNUTgkQ-vA85uhCE7BvMJ57W37Tt9Avdx1Vx7gQ 508
schnetpack/nn/activations.py sha256=drh9pfhC5obu0Cv-I-9Ll1fXs32qWATYfytbLcyscgU 695
schnetpack/nn/base.py sha256=etuNES6peDdQYbwLp1l0IFMWuy8VXXbdPu1TRyaPxqY 1584
schnetpack/nn/blocks.py sha256=ctFwnFWlr5ne0oW4bbRKgeTVOx1QYT-6BtQvrpH8UHY 5306
schnetpack/nn/cutoff.py sha256=EU28SzNBFCGa5v33NXu4nPjiNmOFh7M5zK06g0UyWwo 4560
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=HMSDGVuxFoQHjRO8HNR_lkXswijR5zgbnEGW6tL6XtU 11087
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=dVqBhUGhZarxtB6yG4XM4pdw5vTvN15t6CGfz_ArvVY 7977
schnetpack/representation/schnet.py sha256=RkNZ9ofJg4Kus76M1sgbPf0kIn53f1UsPeM6YO6k6FM 5264
schnetpack/representation/so3net.py sha256=CrxlaQkf-uJqmUzEVuAQQLdI116gAsu4vqKrGzMAs1o 4585
schnetpack/train/__init__.py sha256=cI-ovDh30uuiymTzeHaSYlakLRRRDJjmRMUyRexqUBY 53
schnetpack/train/callbacks.py sha256=BPnDBW6fjskkNUDlIda7Os5o2xCE0_beSjd34Fp438Q 5207
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=pojb491e8fseQYr1aKWvBL5X79SsbHtkb4bqu3TDHS4 9532
schnetpack/transform/base.py sha256=kBNsa957XTou7lMBaZ6BXVTWVjHmx9boe9vYEpYBOkI 1350
schnetpack/transform/casting.py sha256=DKUOfygdOdO8ZpQ3T7rJRd2oAmUaJe92h0ssVuETjQo 1198
schnetpack/transform/neighborlist.py sha256=wz55GexuKd_DA_vGbkHA8_8BgTyrie9C2y1i2zWVI1c 24436
schnetpack/transform/response.py sha256=xhodXDroPBL3ATgmVC0lY84X9cH74aL5S9R_GtPCaS8 1461
schnetpack/utils/__init__.py sha256=UeG5JeIZUZ3YC0SYS9wvoJScsrGYaEbQOi6a3hms43Y 2566
schnetpack/utils/script.py sha256=ehbOPoGaiF_aOrtKgS3hyATidijE43IbCf6O1mbKoB4 2026
schnetpack-2.0.4.data/scripts/spkconvert sha256=_rR1MwTCX_dJnubeUCad1GIt0bkR6QhsxMex6P30LrE 2832
schnetpack-2.0.4.data/scripts/spkdeploy sha256=Ux_8iiyffdLgvj4qQK_mKuGtGQNDGomXi-z8yogC5T0 1374
schnetpack-2.0.4.data/scripts/spkmd sha256=V0oKDp-iTKKywwI0_WpQ8qLAJcZqgpiRd8mGoA5zj5c 88
schnetpack-2.0.4.data/scripts/spkpredict sha256=AyurF3acmR1l_BkbsdXKG7r3csSg4W362-SuPDVw8Zg 84
schnetpack-2.0.4.data/scripts/spktrain sha256=Pv45ogpannBYR24S9gta1TKObdRpPQcmOFcsVLPgjV0 82
schnetpack-2.0.4.dist-info/LICENSE sha256=W5GGLPDhxNRRFKrmA5CQjPbt5nUIYtXMHBC0_MqCQsI 1386
schnetpack-2.0.4.dist-info/METADATA sha256=IYPK9lyBDdnv_XmzETnWeq8zglHAN4iW0Pfbjwyjmrs 1131
schnetpack-2.0.4.dist-info/WHEEL sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A 92
schnetpack-2.0.4.dist-info/top_level.txt sha256=vN5_K8uKRO7HopBo_AD0u3-srXT0ClwweJonDYedG7A 11
schnetpack-2.0.4.dist-info/RECORD — —

top_level.txt

schnetpack