dpdata
View on PyPI — Reverse Dependencies (24)
0.2.18 | dpdata-0.2.18-py3-none-any.whl |
Wheel Details
Project: | dpdata |
Version: | 0.2.18 |
Filename: | dpdata-0.2.18-py3-none-any.whl |
Download: | [link] |
Size: | 148295 |
MD5: | 555b76871ed733ee37d9a5038343b8ee |
SHA256: | 8af97f8d5c9d064536d17eb7c7c6af7c8213376b5a0795317d2e1c00c981fe20 |
Uploaded: | 2024-04-03 01:23:26 +0000 |
dist-info
METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt
METADATA
WHEEL
Wheel-Version: | 1.0 |
Generator: | bdist_wheel (0.43.0) |
Root-Is-Purelib: | true |
Tag: | py3-none-any |
RECORD
Path | Digest | Size |
---|---|---|
dpdata/__about__.py | sha256=KOuJWy2HYlIyB6rnfj7b5X9WK1ScFbJkDXdQ1-j1bcM | 24 |
dpdata/__init__.py | sha256=ui8ZjjoYWHF6CJtl74igeHysM4cj8a5FZMPp5lVDCcU | 832 |
dpdata/_version.py | sha256=vv03nZpeD6Mjdm460ETGqf51aVxTkGAfdVq6sFIgFOM | 413 |
dpdata/ase_calculator.py | sha256=a-hPqVs_s3KXUlEKYC-e36ubKR9SWpHcqwNhawUyFGU | 2488 |
dpdata/bond_order_system.py | sha256=nQvpJT3L2kAJTwnFqWZbzBU_L20XrN4Drw0bUSMcoC0 | 6646 |
dpdata/cli.py | sha256=3YzU9mPGJrZFd0kK4ZeQHPhAc2Gqq2B9Nuj8oSPN_0A | 2855 |
dpdata/data_type.py | sha256=AqGbuPO1D0BIXWMqqMBDCfNMATI1Ebzng8J376iLSIA | 4477 |
dpdata/driver.py | sha256=3zAOO15w3T84uXHaK13WZ4ZeuH5a7hXvTiqnwurSCNw | 6282 |
dpdata/format.py | sha256=C5pXkYc9Shbk6ngRfSAtUPIVJZKlvMFp2g_5kygeKOA | 10408 |
dpdata/periodic_table.json | sha256=P-GHA_ghbOe22G0DCXF69JSOIZHKKbY8Q1cDrRzqTHc | 18475 |
dpdata/periodic_table.py | sha256=0dSuaB_D0Um0ocjbKvzMvNN_sUi2m6K8pveFfChdMtk | 2150 |
dpdata/plugin.py | sha256=Gjr9Evze1vSfQ3qrlBKG86wsLtQZkz5tIiAc0eWDYc8 | 763 |
dpdata/stat.py | sha256=GjrJk8LR-xI2bjmgaAmFfCtnwj3meRKVJc0H_hetk3I | 4026 |
dpdata/system.py | sha256=4sCAsaBsdszmHvt7_zwJF1Dlk5IX8zF5B5dVMyYoFg4 | 63675 |
dpdata/unit.py | sha256=FzhOPoVEz2B2Ed3zeauC-HqLr4M1nIUWwJtKdrA52JU | 5027 |
dpdata/utils.py | sha256=0G43-kGqSkU_0tC7kpTI26_W6Z98_XkkxXOwBO4ulBw | 3589 |
dpdata/abacus/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/abacus/md.py | sha256=peshWwJMuHal4I13vYAL-mUNf7JshslOrSAKAIHZvBM | 8376 |
dpdata/abacus/relax.py | sha256=EJfxi6Sb0Fh7waXAgNFXeDFvFB88iqPouAm8ilRqHK4 | 6797 |
dpdata/abacus/scf.py | sha256=__rno5ODak7VyZR0HrWYn9u4hF4gKCv8UU1nJf-6nhI | 13739 |
dpdata/amber/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/amber/mask.py | sha256=1ALMUOB-Rve-Ck1UDF6BBJ7JcR8JKWSw5bN9AkLwOv8 | 1003 |
dpdata/amber/md.py | sha256=tTlRXwt4DTZ6SR3FbwzsmsutM2IFTYcZrF94M6_AVmk | 4759 |
dpdata/amber/sqm.py | sha256=GkVn2zoRJuIKGbHJDpqu6IkNFlNLGly1W9vkGCqo4xU | 3820 |
dpdata/cp2k/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/cp2k/cell.py | sha256=zBsRoGhEXW3l-V2_-AVP88WSslSSvyD9Ts-kyLSuuF0 | 2079 |
dpdata/cp2k/output.py | sha256=6e5ofOQN4HtGA7OpjCwJJFbSXmJ0JG8GNQUJkRRXTes | 19549 |
dpdata/deepmd/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/deepmd/comp.py | sha256=LnjezwQi1qUsROiE7eUcDAeNn_ZyXQ3vJkWYIYiyP_c | 7708 |
dpdata/deepmd/hdf5.py | sha256=iYC3IIKeepPVuoS84Z62ggkEefIo-NMVC7kUBUK97vU | 7635 |
dpdata/deepmd/mixed.py | sha256=ii8msXji-8zGPRfHFRttlHB5cqnn_1TjC6ZexvqVJyQ | 10639 |
dpdata/deepmd/raw.py | sha256=dQNy_AnFN4pR7D9_l7B1EXs9Adi5NvgyuEECDxGHRJc | 6537 |
dpdata/dftbplus/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/dftbplus/output.py | sha256=dvHsvqo3eNMkJo4xXXbR-2_6pCeRNq1-oJoLcLAEuVM | 1945 |
dpdata/fhi_aims/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/fhi_aims/output.py | sha256=DWJ9mi0zxQTA5K_48cWt5F5MRXDgvF2rbQvjZ-WUwXo | 5932 |
dpdata/gaussian/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/gaussian/gjf.py | sha256=mRM2HE8BjTxZ-gZTXrlSBXWS6Q0NoQ5mVoJ2KIJiCTE | 10302 |
dpdata/gaussian/log.py | sha256=2oWbwVIAhP9-R4mSQ5FbLCLjLL73BqwQ4di7aGB2Bvc | 4220 |
dpdata/gromacs/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/gromacs/gro.py | sha256=D8BuNRD7z2K_yrLfUkeUH_qqGfh-2uvJSESzZ83aHUc | 3438 |
dpdata/lammps/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/lammps/dump.py | sha256=WH3e1Soa-x3MIFXb3jfGBu4-MRMECdXyBIzyeq2Xby4 | 8381 |
dpdata/lammps/lmp.py | sha256=9W76tcWee3tf9RNYP5zP0VqhtRdXEICjR2ZeFIB6mkk | 6417 |
dpdata/md/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/md/msd.py | sha256=rmf2EQrcvFtH9VR2AKmyutR9ZWY6FJqavDK_cSYJGBU | 1811 |
dpdata/md/pbc.py | sha256=iJ7TrbDbdDT8e2YL1mAKw2A2xczohzn5qmhyPPsFgpQ | 1759 |
dpdata/md/rdf.py | sha256=If8Sa06FBHaiZ4RKAYnQBsAUoxWex71wZEcyWKKphKo | 4039 |
dpdata/md/water.py | sha256=d_72XwLGpVumXxsFLN2uDLWonfSOVzwmtuH8wcDjhv8 | 6498 |
dpdata/openmx/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/openmx/omx.py | sha256=aA_YEsbz4AmHgGKIaw6z8bSAag2N0to7_FGlbSFWTv4 | 7052 |
dpdata/orca/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/orca/output.py | sha256=Echug_pHW7JHz2dwtMB8QciLBeI2bQHqstw8x4sBeoE | 1802 |
dpdata/plugins/3dmol.py | sha256=tKlDhMdDYDxtgkRL16qh2pFvtt3GT6v61Q3CR5lBh-Q | 1276 |
dpdata/plugins/__init__.py | sha256=W5lNDNW80E90o7tagj4gQkZC38cgIIG5dsNxJAaVWls | 684 |
dpdata/plugins/abacus.py | sha256=IbZfeo-unqLQWnDcG4Y4O_iSFWlxYyGnCjPImZHmXpg | 2460 |
dpdata/plugins/amber.py | sha256=d0iec5fYayIof15vIdCMlP-jSdbmqhAfxcw47DsmEQ8 | 5333 |
dpdata/plugins/ase.py | sha256=x12h7IbsOKFLI5UY8usFBSCbYZR9qACOGSkat-Nmu_A | 12779 |
dpdata/plugins/cp2k.py | sha256=BLA7Nn_j8RlONBgG6jgplnKQrd7bxzLOI2qBgWVnGtk | 1826 |
dpdata/plugins/deepmd.py | sha256=e79qHXkycoPn6cLjpQ_ibQ7WbeUFIbt35pw_bdEhBaU | 13859 |
dpdata/plugins/dftbplus.py | sha256=LCaOJbjeshBthp3wgGvsxqYYYUOR1U0q1fsL4rU7Ko0 | 2259 |
dpdata/plugins/fhi_aims.py | sha256=bkhgPmBUwR2Bf2o1ew1dMqvWuyVq11ckId9JvrJo05M | 1393 |
dpdata/plugins/gaussian.py | sha256=3wr-apANFb0-jJW6R5Wr_Fvd-MfQm7kLbXoM6pvsKko | 3643 |
dpdata/plugins/gromacs.py | sha256=_cNgeCmvOCk18srThc6_yBg9ScKiLNT-G8BcRfV-Euw | 1675 |
dpdata/plugins/lammps.py | sha256=ef3abdlTQhEzSiPusgDTiFRAzg-Hp2a678pxU0hwCEQ | 1392 |
dpdata/plugins/list.py | sha256=oBfu-6osW3qJkJqVk4IR1jhG9GEHOeDjkP1wJmsmakc | 644 |
dpdata/plugins/n2p2.py | sha256=gAX0_TrE_RWh3dFSQfY0XHnHLNKJGE1n7GmeXtfYLME | 7627 |
dpdata/plugins/openmx.py | sha256=jxtk9u236VjH2ncOpmJPKR5qu1NylPzx-SP7g2Mu_kI | 2050 |
dpdata/plugins/orca.py | sha256=Pzel0rUCjf1nuDgXRpWpMmdCeILZjLneA3sx21LNfmA | 1560 |
dpdata/plugins/psi4.py | sha256=Wk7t27UUrojrRq74hTva0_HfW3kyF25Hepyi9_vT2Ys | 2945 |
dpdata/plugins/pwmat.py | sha256=Ok1xK2dJmOz4CItgVWpmeODQKqip16V6W_6O5aStiic | 2313 |
dpdata/plugins/pymatgen.py | sha256=HZeBAWXZnJINjzvtks_9lRnbCDjcOqxjRR7h1KmDX-o | 2870 |
dpdata/plugins/qe.py | sha256=3Hy00s2jANCrrItLohzlGjDjsQSMIiqQgBZ8CDJG6fw | 1691 |
dpdata/plugins/rdkit.py | sha256=8mdp52_nv0cwv9w2UWm98QSUGFXK_hik53TxOBGWZXY | 1470 |
dpdata/plugins/siesta.py | sha256=UCzAsnQOwYYav7kMjwWohjv9Ks3OQEnyPg6DUH82KFA | 1810 |
dpdata/plugins/vasp.py | sha256=xvsAsn03l_vblDU1JU1JBjxV_IrZNK6NCppqHaS7kPg | 4236 |
dpdata/plugins/xyz.py | sha256=aZa07wpAEhfW7Zt67PwMW2UneaMXPhD41U0I_YzU4nU | 1501 |
dpdata/psi4/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/psi4/input.py | sha256=hbCnbHJOiVQR7lfl86lppUpNAaE7bUERsjb0makLBS0 | 1228 |
dpdata/psi4/output.py | sha256=cGuglo0U4j38Xv1OMR_gtn_8fVm3bLkzU1ht58Jb9bg | 2208 |
dpdata/pwmat/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/pwmat/atomconfig.py | sha256=BeKO75w3nSZBG6-DlncSVohsk7qPstL4sfMi8EpB6KU | 3392 |
dpdata/pwmat/movement.py | sha256=7MsX96DO6QzeRjm189LNuP0MOQytelQ3odMtFo4sXXg | 7365 |
dpdata/pymatgen/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/pymatgen/molecule.py | sha256=e1ITNITLM8mR8WB9PdToZPGim6eW0S7Hw5fW6XG5OZs | 917 |
dpdata/qe/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/qe/scf.py | sha256=Rn-KCQnWy7ED62lZmqDTDuuAzkHI7Qf_KrGbcveCSe0 | 5382 |
dpdata/qe/traj.py | sha256=4XQ8Kox-zx2X4tIZ-x-qDMxvNxaoG_ztQeNHrwMcBdE | 7254 |
dpdata/rdkit/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/rdkit/sanitize.py | sha256=h9ipwoKWpwv6GaZlG1AUTqfa--S5hq_BT0293rzMv6E | 26099 |
dpdata/rdkit/utils.py | sha256=8CdL9rTjTHmK3WaIm2Zl9Hy_yyWzsT5FkUJvcJTGXKE | 4329 |
dpdata/siesta/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/siesta/aiMD_output.py | sha256=7rUDEbtajhURu3wquqmYRa45BMWC1spGoegQEg0PrGw | 5219 |
dpdata/siesta/output.py | sha256=bPcdTtm8hmnoHSuQBHiU7oDaEQPqZnpmsaqSnNDzER8 | 4248 |
dpdata/vasp/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/vasp/outcar.py | sha256=XD-6y95Rpe_lvph_BsUPWVSvMFvFCAdN0ldxXug0MDw | 6408 |
dpdata/vasp/poscar.py | sha256=FWcxOcg-2mBmNgAaEcMbXRxD1_97PNTbcMRNHGkbrg4 | 2863 |
dpdata/vasp/xml.py | sha256=LpLcLXVKFHQ47rjO5rDr87mnW9T4mQSuvSyqnDh8xMA | 3934 |
dpdata/xyz/__init__.py | sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU | 0 |
dpdata/xyz/quip_gap_xyz.py | sha256=qT1K5yDCHknoqCbBWjz1hacZHrjlMRnQn1w1_QfpUuw | 6780 |
dpdata/xyz/xyz.py | sha256=RqI_fUL4ROXhATvjCSrx2HJwX7mq9J7_n9qRw09eijo | 1301 |
dpdata-0.2.18.dist-info/LICENSE | sha256=46mU2C5kSwOnkqkw9XQAJlhBL2JAf1_uCD8lVcXyMRg | 7652 |
dpdata-0.2.18.dist-info/METADATA | sha256=z2Han2zBQK_x6571Ym5rOxOy32PappcTrUILS4idGLs | 26420 |
dpdata-0.2.18.dist-info/WHEEL | sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ | 92 |
dpdata-0.2.18.dist-info/entry_points.txt | sha256=PGO-xnA13nqtromjd29VIUdacBi557QpOGaprRxlZlc | 49 |
dpdata-0.2.18.dist-info/top_level.txt | sha256=7pygKH-osDR3YuqWLlcbcUVkDW6aeDKUtZ1jsTp6L8k | 7 |
dpdata-0.2.18.dist-info/RECORD | — | — |
top_level.txt
dpdata
entry_points.txt
dpdata = dpdata.cli:dpdata_cli