deepqmc
View on PyPI — Reverse Dependencies (0)
1.2.0 | deepqmc-1.2.0-py3-none-any.whl |
Wheel Details
Project: | deepqmc |
Version: | 1.2.0 |
Filename: | deepqmc-1.2.0-py3-none-any.whl |
Download: | [link] |
Size: | 124089 |
MD5: | 64c01db7ded47d2cace46787c51c1226 |
SHA256: | bb6cae56040f1ddb8c21b617a965a9be5d64921b88ae9533a3daaaf9e11a584f |
Uploaded: | 2024-09-24 11:12:20 +0000 |
dist-info
METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt
METADATA
WHEEL
Wheel-Version: | 1.0 |
Generator: | setuptools (75.1.0) |
Root-Is-Purelib: | true |
Tag: | py3-none-any |
RECORD
Path | Digest | Size |
---|---|---|
deepqmc/__init__.py | sha256=j5EQZ_nMKoQU5SlJu1Jk3eAIh2gjMH8MFJL2B5gcdDQ | 1169 |
deepqmc/__main__.py | sha256=wZfo6_4HHMdUWM8BzRdk2f1gy3VA9Rt6nctgy0P37_8 | 28 |
deepqmc/app.py | sha256=uNmGOAXdiDd1Rs_Z6IvqX11E_1EkFQwasx74LeNJ5G8 | 6158 |
deepqmc/ewm.py | sha256=W9pglhHLH5NmXRDoVksT1J46Gu0TtvcF240XvWsKVhc | 3728 |
deepqmc/exceptions.py | sha256=c54p7Dqn6GGZ8eVgEs-Lgo6MvfU7WoXfh65uWB_dtCk | 481 |
deepqmc/fit.py | sha256=ulnxfiblPwxu_69CRp4Pua4b61n_MBOmoYa1TyvzXjE | 4942 |
deepqmc/force.py | sha256=TszWqefc-kicwD-tFCkUYo7rK63u7Zs8H1SoPpRSrd0 | 6038 |
deepqmc/hamil.py | sha256=59IQbPFLAgyNoKydg5K43_F2YZpG8APjSr3o6bjeDEU | 12233 |
deepqmc/hkext.py | sha256=KVb1ReQ9TGblY_wvXs22wnUnzLYrBJoLVWJXasOJqlA | 6961 |
deepqmc/kfacext.py | sha256=waKHZxd6DI6PZ9rw7bJXc0NNyXY_kGnzS47Og_9hpaI | 5901 |
deepqmc/log.py | sha256=c3Rfp8so04RoyRWQJdXkF1Gwv41xXbp_Bv8OtIwomK4 | 17041 |
deepqmc/molecule.py | sha256=2hRlI4yOsY5YG6ptzPnsHvjJ0aY8aKriQQNs1X1MmVw | 4342 |
deepqmc/observable.py | sha256=ZYb-ptn_t-MtFcqFfd1AVijV2VXgnqP_zo2VkDpiQ80 | 8847 |
deepqmc/optimizer.py | sha256=9STKh5Ku-9ItjNT9nAODNYdmCA-qAItvl7EIU67Ecqo | 7693 |
deepqmc/oscillator_strength.py | sha256=xssZ_NNqpPTaUUT_tg5UxY_xprg3rUiOgNTbrFhICsU | 2306 |
deepqmc/parallel.py | sha256=pgNue2ABNH9eBni3FbfnjP2S5Woi863fXHtOWLwKM_c | 10432 |
deepqmc/physics.py | sha256=TqbZBxyCAAfBtnZKfGlCPLHajLOExGi1pwQK5Iwte3Q | 4843 |
deepqmc/train.py | sha256=hpiojn0agsU1P3m-67gC-oZ8hHXn8TIYCNYAUbMB8nw | 16672 |
deepqmc/types.py | sha256=UGwHf45qEBOdPgUVk-cstKKQZ99XeZiRVx19EkDA7aA | 3580 |
deepqmc/units.py | sha256=GfNYwNixXHT28qwnsYD3z5Z0duSbSmn-cmL-lelkCDU | 1575 |
deepqmc/utils.py | sha256=ixcmdGXm-WJSFGsMRsOUVMmsORJMCdUOZVgEJOfrAFI | 5419 |
deepqmc/validate_kwargs.py | sha256=B1Ug7-Ng5FNjN9vRXiut-7-Rbmr-9KUMZXtThYKlyV8 | 1912 |
deepqmc/conf/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
deepqmc/conf/config.yaml | sha256=6pZfuTc01l1OJ7ZPa5F6qx1WwITk3GBcy-ubtxGBHJY | 380 |
deepqmc/conf/config_slurm.yaml | sha256=LLwOpxisoT52lA66bWgK2gk2k7imZTawzQ7Qa6MP6aQ | 424 |
deepqmc/conf/custom_resolvers.py | sha256=rpTVudqAWV-UtpVFyEpS3Ui4MfMBiHTFyoPNUP8eFe8 | 605 |
deepqmc/conf/ansatz/deeperwin.yaml | sha256=BS-yuV5fTJl-gis-CmF5FGGfk8LQy3Uwn8UQh2ImQn4 | 3940 |
deepqmc/conf/ansatz/default.yaml | sha256=iO0l25YnHEt60TwklOF24FUTpRqIbXLaXzKnUFARz-4 | 4610 |
deepqmc/conf/ansatz/ferminet.yaml | sha256=fyN3UxohPRWYiS_pL7o-5LGW_NYuEXw_sVxMkU2c6i0 | 3231 |
deepqmc/conf/ansatz/psiformer.yaml | sha256=7oLbym_1zsYcKY301jwkNEdaBhBfPtBYh6t7nTOfF3g | 2879 |
deepqmc/conf/hamil/qc.yaml | sha256=-122VkPxWlyFdxX8c9TVfoUlVPsNL3fq6xvc_81v6Dw | 197 |
deepqmc/conf/hamil/qc_forward_laplacian.yaml | sha256=8ZslAQ1H7vAnDinX-9MRQVDu4cX2TqDNyiXozyCHS_8 | 226 |
deepqmc/conf/hamil/mol/B.yaml | sha256=siwvB7TPDcf0yNvksaiHhh5gkMdKx0-YxIsld9YHxEM | 72 |
deepqmc/conf/hamil/mol/B2.yaml | sha256=XKKM8falwI4HfvErm2DQ5OM46wCJG6FA2VOsnZrGtDk | 99 |
deepqmc/conf/hamil/mol/Be.yaml | sha256=bC5VF4_9rY9-w2zhpref2OeKchbSG8O6bY-3qhzH4xA | 72 |
deepqmc/conf/hamil/mol/Be2.yaml | sha256=oq6svyPAbb0ZKxWlxmNfoeLAOhtBZAmij5H22qBMA5Y | 95 |
deepqmc/conf/hamil/mol/C.yaml | sha256=r_Luw29zL7NdFQQraO1we4LQlT7bP8qi3r3rqbPHJNQ | 72 |
deepqmc/conf/hamil/mol/C2.yaml | sha256=CCJVXOWqtoTJGkwZakUwbHcgdZGBUpgbN9nQmU-JN64 | 103 |
deepqmc/conf/hamil/mol/CH2O.yaml | sha256=RNl1WyvfugedqlKxxpUweNicVT6qb9FUDxZ7PUge8tw | 206 |
deepqmc/conf/hamil/mol/CH4.yaml | sha256=lgB7trzzFu-xCzMZjXgWZnL9NwJC05Nh95DI1JZPwkA | 229 |
deepqmc/conf/hamil/mol/CO.yaml | sha256=vmeAKsDkJos0qO8ui9UX9rUrrT-jYuQleJxp6kgbHV4 | 103 |
deepqmc/conf/hamil/mol/CO2.yaml | sha256=fllpVzq5LPb12X3fYMR6uSF7lWPkRm9WdxqjVSxEYlM | 117 |
deepqmc/conf/hamil/mol/H.yaml | sha256=XFLFNh9z5qVl1Ejz_fyQIIocDss5MrXHe2Ywvyf5kQA | 72 |
deepqmc/conf/hamil/mol/H10.yaml | sha256=6uKHpit70VzSeYILA07tPWdIKqbxQlDdsNONvfwqA68 | 330 |
deepqmc/conf/hamil/mol/H2+.yaml | sha256=XX01unOBsBtLUvNYM9Ychzj_eF8nvaW1Cm6VH1HgTjA | 101 |
deepqmc/conf/hamil/mol/H2.yaml | sha256=y1Do42KFwlWIDGDim9X6AQZgPbRdHmrh7aFXWV9VBN4 | 94 |
deepqmc/conf/hamil/mol/H2O.yaml | sha256=p6kFvPYi82rciSp6yaOdueZKM-7ZiVSKey7EOviwHN4 | 129 |
deepqmc/conf/hamil/mol/H2O3.yaml | sha256=ZvaXRsVCr_vNHvZdlWcbpHTfS-p38SaEE887mCHBJhQ | 345 |
deepqmc/conf/hamil/mol/He.yaml | sha256=FJOWQoXg1XiaKa_rUyHjfNhn0S8BuAuVzCHL3BFSl0k | 72 |
deepqmc/conf/hamil/mol/Li2.yaml | sha256=G_fDE9hTOYSpBUtJfwMLHF4UJhazEx48hVrXmfZi2Mg | 99 |
deepqmc/conf/hamil/mol/LiH.yaml | sha256=qrfPyrz27qNEewJrKUkhqqyxTxeWmGfV5YLZbChRZTM | 94 |
deepqmc/conf/hamil/mol/LiNH3_6.yaml | sha256=d6zx-xsPP8KoH0lrofUEKfYMGjzg46S3WpzFBsgwUI0 | 1116 |
deepqmc/conf/hamil/mol/N2.yaml | sha256=CjxGl4cz_yRaUd9FhxcXd3MEaOyr4p5SfPfPzf0NNtU | 101 |
deepqmc/conf/hamil/mol/NH3.yaml | sha256=oc8_qyoBsoxxxGrJWaHL3qNbwKmSp63k3tbIiUbJeNQ | 194 |
deepqmc/conf/hamil/mol/Sc.yaml | sha256=vpEPsUyi12X6cWvUCuZKM3ltZRYhFv5LYa5gEDKCAIU | 73 |
deepqmc/conf/hamil/mol/ScO.yaml | sha256=lo-F5LFxLIt0Cmm6o0vDq4aJKW4861ibQCQYoZ3TLC8 | 102 |
deepqmc/conf/hamil/mol/bicyclobutane.yaml | sha256=kvvtKUtQjUEVGhOCrask-nGMFUecQHEICAqDEniDkrI | 345 |
deepqmc/conf/hamil/mol/cyclobutadiene_square.yaml | sha256=AXcHcjH_n26Yvs8rdzRuSCpOqvC-dFdNw5sZGwHuxqI | 379 |
deepqmc/conf/hamil/mol/from_file.yaml | sha256=8SDbu1OLVV_EExt4AoTqlPjij3fOnytA6xPFB4YOjZ4 | 56 |
deepqmc/conf/hydra/help/custom.yaml | sha256=tQHxwpuLZutCFI76IHMTuHtXr2qQd2poAbUyZM7Aqjs | 1212 |
deepqmc/conf/hydra/job_logging/custom.yaml | sha256=OtW8vKEIB1Crd6BlK6cKq04m6tVy6agqmFHjvZfgj2U | 318 |
deepqmc/conf/hydra/launcher/slurm.yaml | sha256=yP5JvVPNPdpGW7UGU7Y8SqcadQtE_1g1P86b2UIHeO8 | 533 |
deepqmc/conf/task/evaluate.yaml | sha256=7EBC_17dD0FTwWsuFDyOeLKGGDV2lr7BuRfxCY60zhY | 98 |
deepqmc/conf/task/evaluate_forces.yaml | sha256=az2wZRMfzBi_wu7y-06RYaYP-sAiBkxSf4nbrfKfk4U | 907 |
deepqmc/conf/task/restart.yaml | sha256=NpbkgADMhM-9SdN6wyLbP3RKlD0Cq6jcmgLzig4WoeY | 73 |
deepqmc/conf/task/train.yaml | sha256=Oa2evo8JGbFO2_a9wvxriAORpOJUa9_6EXLeOiXruhw | 1251 |
deepqmc/conf/task/train_excited_psiformer.yaml | sha256=6rJmjbfTghesH2-ZaAZXdNMgO3mk4s6--6A7gYRMG6A | 2008 |
deepqmc/conf/task/train_ferminet.yaml | sha256=_W-EBjSqEYJBbtm0blPwyOmoXPEg2eP0KocgdBmovYY | 958 |
deepqmc/conf/task/train_psiformer.yaml | sha256=H-30R6fRbjGtLT8HSKY57pMOW-Fzgzff1EQuBNnBwnE | 967 |
deepqmc/conf/task/opt/adamw.yaml | sha256=_tHIIpxmAqjbHL0tQEWUqfcWiFosvNOkpyT7QwQ16c8 | 127 |
deepqmc/conf/task/opt/kfac.yaml | sha256=Vlir6lhP7QPV3xQggH4GWydXahItz52rGa5Dm_gUlv0 | 414 |
deepqmc/conf/task/opt/kfac_psiformer.yaml | sha256=-JAjjlwc5c9K-luSW9NL32BTX-xyhTIh5g9MTPWmzOI | 415 |
deepqmc/conf/task/sampler_factory/decorr_langevin.yaml | sha256=ASK5Yzkospgo5HaA2Ec0cXUiUHjLa39gQCm3BHbKZ0E | 303 |
deepqmc/conf/task/sampler_factory/decorr_metropolis.yaml | sha256=GgyEV8kzLNqvLq9vjI8zZSF1an009BRI0ep4bxnet9E | 323 |
deepqmc/conf/task/sampler_factory/decorr_metropolis_ferminet.yaml | sha256=FxVsU0LHsv4Fn00ELOSodTbgPUrtjGIHUEZcdr29yrc | 357 |
deepqmc/conf/task/sampler_factory/decorr_metropolis_psiformer.yaml | sha256=fT-03z5vS7q29lxxFfqnSr0DtDgn6ECRH7VVyqwEi5k | 325 |
deepqmc/ecp/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
deepqmc/ecp/ecp_utils.py | sha256=cgoGTrb5psnv6uQRrLqn8dzar2JRf3w3gozYrdUCo4s | 4559 |
deepqmc/ecp/gaussian_type_ecp.py | sha256=qJY1nv7kdc2Kbdpxdx3us6zCR8072fIkUIEwRsq4s0M | 10026 |
deepqmc/gnn/__init__.py | sha256=jyKV1a5qhoHKdTLJeijQh_wNtXuEeQTdsIKINjWJEds | 65 |
deepqmc/gnn/edge_features.py | sha256=HSPHQmi33mcC9Y5qOMXzB44hddqfNyGsykJLTgfCKko | 3622 |
deepqmc/gnn/electron_gnn.py | sha256=A2-Cq8GGYKFjWoJG_oBCmy7IPjeK8cJFj9epwVDxPOI | 27419 |
deepqmc/gnn/graph.py | sha256=BDcuIyQ_Ymq7IHnOnKPQvmZ8U0b0XjlqxxnKQFCSu7g | 10505 |
deepqmc/gnn/update_features.py | sha256=WRMXaro6_B5KBtIODSAjtePQqyyIVNI9oZhHJ0I-osA | 13193 |
deepqmc/gnn/utils.py | sha256=Wxjqq9mDmSRaWciD9VKcVG2uFw5exqqh-l0TQSiq-Cs | 4056 |
deepqmc/loss/__init__.py | sha256=oGJtN7WEe0qPbrKVACXA2qk5AiEtXdAwpr9W6xZaiCQ | 449 |
deepqmc/loss/clip.py | sha256=3egI7TgKg6dy6XZZq6_ZL9-68ICTFus2VTu8lTjVLpM | 4996 |
deepqmc/loss/energy.py | sha256=YfS2eS6WABM-Awch3hIVSscyO-Z6Ok8YvtPqWeP0w_U | 3080 |
deepqmc/loss/loss_function.py | sha256=wb6UILvonQ7VYxVZQeKJZ6Lw7Dej9Pa8QS4T7q5pI5k | 8576 |
deepqmc/loss/overlap.py | sha256=sDyQxQsyynBYQVVbPRI3gszaZfyvDL53ouvk7yNPwHY | 8893 |
deepqmc/loss/spin.py | sha256=bBf5lgh1KHQPC7zP9fSI4xDP71oa3qKUd3mlAfVnk38 | 2850 |
deepqmc/postprocess/workdir.py | sha256=gmyuTHgDuDLZsriYa-DR0nRlu1sBT2abpQZDSXrW_B0 | 6888 |
deepqmc/pretrain/__init__.py | sha256=ktZTdUeyonajt9glK_4r2e0n1IlHUYpvrIdNA53xvkE | 58 |
deepqmc/pretrain/gto.py | sha256=CoW493TFXU1e0O23k00UnBzEcZI4Bex3Vzo_pQrpkGg | 2351 |
deepqmc/pretrain/pretraining.py | sha256=S0xVik8CkJkuBd0XPBU4AhVPVp6OilqUDfWzAqDvVyM | 4418 |
deepqmc/pretrain/pretraining_target.py | sha256=OM8PkEuvqChYtAfi9Qo1JobqenSTndnH70Dqdu7Pinw | 1588 |
deepqmc/pretrain/pyscfext.py | sha256=Ar8E3oCI2JngD72PY-LPMtGA2TiAtFw2Utl8m_wUYVQ | 10643 |
deepqmc/sampling/__init__.py | sha256=pIf8FksZ7OlvHVjifFwrKg3PDNNCOZPlZNC2AnQLYv0 | 620 |
deepqmc/sampling/base.py | sha256=8i3g0_-S5aihJ0iCXh8nbRXKdTU7zzDZRuWpJzY816U | 3537 |
deepqmc/sampling/combined_samplers.py | sha256=r-nMgCM3AtOxWehLhpjSVPDOKX4WjvzzYv2OV4SRBRU | 8312 |
deepqmc/sampling/electron_samplers.py | sha256=3v9azy73IJ8AeA4fG8474dAgQKga-Vrz9uaXYKZSvWE | 11275 |
deepqmc/sampling/nuclei_samplers.py | sha256=ABWi9wdmeuBAuXTd-uJj_U3QzQ4-fBs1k0uzB4QkobM | 809 |
deepqmc/sampling/sampling_utils.py | sha256=PPqiFHZBtSjKgVxSFTGHkhl0a57fC4-JIbQCPrFB0m8 | 5935 |
deepqmc/wf/__init__.py | sha256=s6PgShKq-Uk5PrO3NDeBacM-5QKNSRYF26n0P3UxQRc | 97 |
deepqmc/wf/base.py | sha256=sBqvrsqIr6M610nsrMbY96zAltdaCe6vJBMeJDK0HWQ | 1347 |
deepqmc/wf/cusp.py | sha256=aXH5lEP83NSrb7iNd4RHqGDMeAO3yUK43rYdkcOqSCM | 3670 |
deepqmc/wf/env.py | sha256=aNQ17WmgPWJxtyf3QhdzBN-u_4vqxxXy5yr8vceAKEA | 7770 |
deepqmc/wf/nn_wave_function.py | sha256=4Eaj9ujA87oeqo-39XEaOaDdA5LR9JIr1QVqwoX5fNk | 7058 |
deepqmc/wf/omni.py | sha256=NSNPNPG9G1hGSzG6G1sPPkzyo1y8KmlfO7hy56S5sPk | 7023 |
deepqmc-1.2.0.dist-info/LICENSE | sha256=SCKK6MM7ELjUnd65aZwNXlUJ3RLXD33em05uA-mRfXk | 1085 |
deepqmc-1.2.0.dist-info/METADATA | sha256=nIQomWfIS26ZtWqAj6ZnryDZ3GEOfKx2Yivc5AGb4jo | 7697 |
deepqmc-1.2.0.dist-info/WHEEL | sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ | 91 |
deepqmc-1.2.0.dist-info/entry_points.txt | sha256=23J9bbbCTlyjro7rzVySaTyrC1fFHy1GtpJEg2W4VrU | 44 |
deepqmc-1.2.0.dist-info/top_level.txt | sha256=3grr_6_Nr_xG7VRa_biwVev2r5Vj0YiVuXh2PKcfYUg | 8 |
deepqmc-1.2.0.dist-info/RECORD | — | — |
top_level.txt
deepqmc
entry_points.txt
deepqmc = deepqmc.app:cli