| Path |
Digest |
Size |
| plams-2024.105.data/scripts/plams |
sha256=1pE6_Y8ZD7gPQ10PUUTtfdQLLxA280RRDPqx-uOQKH8
|
4372 |
| scm/plams/.flake8 |
sha256=Jlup5_78-q2c8DGF4ItoGgizwXgmcq6mUAPe-qvbToM
|
90 |
| scm/plams/__init__.py |
sha256=gvZvWimPCSJlSFRhl6zQmt3_2lYdj4APD5_gZMtNuXA
|
9560 |
| scm/plams/plams_defaults |
sha256=DIaxaTkW05yoHNd4jScBzPHxvwa0gnYv91d4ZSX0Rt4
|
4482 |
| scm/plams/version.py |
sha256=mCNFYZ6v3d9qaoSaTnJAS8L--yF_6HVi8fJ7PCpyWcQ
|
25 |
| scm/plams/core/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/core/basejob.py |
sha256=rz8TP4N6DV7OOnMrnXNjpw0_X6r-MdXmj74ARbd9hlQ
|
33468 |
| scm/plams/core/errors.py |
sha256=bakMjzc7x5jvDfEvB7Z-dMxV5kUqFMNHxN_4Pmkj3rk
|
811 |
| scm/plams/core/functions.py |
sha256=mHLjMTfVtdaa__U46JWd4EhE5UwFGuWGXv0vYTLqGhs
|
18096 |
| scm/plams/core/jobmanager.py |
sha256=wnv1zK1Cuohc1iW-kgE57g3JtK4WHPnvF4GnndqvH2I
|
8929 |
| scm/plams/core/jobrunner.py |
sha256=H4RTwZ2eEW159uQUufJGN-A1zYbXWajLl3dw6W3IAEg
|
22249 |
| scm/plams/core/private.py |
sha256=G_teG7Eeggp6J5YpCpV_4dhlqLkJ6NAdupD_DBz0Yd4
|
5849 |
| scm/plams/core/results.py |
sha256=tqn2wjNI7-pFaJJuPmGaX-Hgj1JdvqVMSMyB6DU_iUg
|
22303 |
| scm/plams/core/settings.py |
sha256=d_H0Qm_nZSMkk5fupRKXp_0MZHkuC3Pix1boN1rIg4s
|
18250 |
| scm/plams/examples/AMSMDJob.py |
sha256=ryCiyoMlQvXWw4vu5idMbr0HlXUpaQ6K55VS-JVcVc0
|
2716 |
| scm/plams/examples/AMSPlumedMD.py |
sha256=yTp21Y7-BbCCmPZo2Na0NqlRt3tanIv-PrSR38xkRSg
|
2585 |
| scm/plams/examples/ASECalculator.py |
sha256=Pb6cV5Z5rNf7VSHZCUFPPBrf2C2kTmQhhqq4hbKsc4o
|
3251 |
| scm/plams/examples/BAND_NiO_HubbardU.py |
sha256=EI8Sm4yjWm7RbDiaH9SLB6j-KQdhPilb0UnsMUsF7H8
|
1347 |
| scm/plams/examples/BasicMDPostanalysis.py |
sha256=DdscoJDRLJFDcv26tDhyRWBHRNTQLZAURCy0MBg3HmQ
|
3027 |
| scm/plams/examples/BasisSetBenchmark.py |
sha256=MdhSgtuXslykxCe0QoA0uL4goucQ8vZkXrKVSO_zi6c
|
2033 |
| scm/plams/examples/ChargeTransferIntegralsADF.py |
sha256=Y7di62iIfjo9nF4uGjOHtkogjLYeFXtq6B3cX4W_s2w
|
1471 |
| scm/plams/examples/ConformersGeneration.py |
sha256=jSdnl1O8z5VvibCAHQFO8DkptkYCriUCCfmuwPpx0Ow
|
1873 |
| scm/plams/examples/ConvertToAMSRKFTrajectory.py |
sha256=eJaqIokPhvEK32tcjjOa_a7pvdiYZH3rZcKxh4LbXEM
|
1407 |
| scm/plams/examples/CustomASECalculator.py |
sha256=3nFuzLbqljO0Wz-ruKa5XBg443qH-EImEw9MnZUqExA
|
1226 |
| scm/plams/examples/ExcitationsWorkflow.py |
sha256=y3qBX0zX6_JgcCSwvf_hmHeI9pFGwfTsqbc_3Lo-1E8
|
3986 |
| scm/plams/examples/He2DissociationCurve.py |
sha256=nyoSVlhxEL93ttfQ5mEL0YYS4JUU7islTBK5Q-QBTqE
|
981 |
| scm/plams/examples/M3GNet.py |
sha256=O-IRHIis4jT-_DbX4bKPqo4KuvSFiOXrg5QFytGHRPU
|
958 |
| scm/plams/examples/ManyJobsInParallel.py |
sha256=5bBEk4-f-vjRdsxxTg2m7pt28DnoTPlmXEpkgfPth-4
|
969 |
| scm/plams/examples/MoleculeSubstitution.py |
sha256=4v6F7HesdgjYWLNjw36XyxCO1E4hrpFf_8umvY2k634
|
3004 |
| scm/plams/examples/MoleculesFromRKFTrajectory.py |
sha256=l85HVCPG8mYkUuOzZ5Ihs2wVn9XLjcEk4LEYbZbN81s
|
812 |
| scm/plams/examples/MoleculesTable.py |
sha256=n0bWxN3J39f08dkLgB1Lx8NQoHJuBZAtAQtPwJ5vAhU
|
8175 |
| scm/plams/examples/PackMol.py |
sha256=piMTfKW-lsfw0mQ5m_EXrAOx1MxJEGYcIqWsTZ1WsaE
|
10524 |
| scm/plams/examples/PropertyPrediction.py |
sha256=4Le5GxRhJi4FiAOdWRrxe_vfuHXfuYk3ah-iwXKoNok
|
2847 |
| scm/plams/examples/QE_AMS_AFM_HubbardU.py |
sha256=CavvgeAZOkkuO1UgUydBv2pCKbZMLsl0r_4qAVCobDY
|
2426 |
| scm/plams/examples/ReactionEnergyBenchmark.py |
sha256=TEXN5oozvPMjE6nL1wHekdrrWr6F3BtkwTaYKE7HRXU
|
4876 |
| scm/plams/examples/ReductionOxidationPotentials.py |
sha256=Fpt7TEMOmWhx5DrwDoGtvxk2_tT9BtC2Yk3KtTOqgdw
|
2917 |
| scm/plams/examples/ReorganizationEnergy.py |
sha256=-o22b9PtkbvQ8AgnvdDkfGzbODPZ9qAQVeGBOkAzRtg
|
1657 |
| scm/plams/examples/SellaTransitionStateSearch.py |
sha256=jNta1urqjO3oVdFQN6xwTkd9DsqpHjSpIg8i6ckOuGk
|
2962 |
| scm/plams/examples/TuningRangeSeparation.py |
sha256=su3DTS1QxQcvICJo7WLOgKyB8BczdrIHauSankP2TA0
|
4174 |
| scm/plams/examples/UseLowestEnergy.py |
sha256=qM6lHluDNB3mujplp3UDqi6Pbe-kk_r_xEJ0g0cI-uU
|
5148 |
| scm/plams/examples/WaterOptimization.py |
sha256=c0kWb1BYEWyty3NFGSx0Z2KZrc6vwpx6GNrTmoYf67k
|
5041 |
| scm/plams/examples/ams_crs.py |
sha256=GV7DVwor0dFLdNQaKMHrDsyYuNkhldTtH1OPILvI3SE
|
3292 |
| scm/plams/examples/get_charged_ions.py |
sha256=lwMEOQGNkSEdX_B3K0ohxifT4FSE-SwJbKD3qrDyadU
|
5234 |
| scm/plams/examples/get_hbonds.py |
sha256=E2vY7O0myHyBSlOiuH9GiUUAg5lPE3RRMpVhKwoMYn0
|
2671 |
| scm/plams/examples/get_ionic_conductivity.py |
sha256=uvpO-vVZn0Rjw7ITDkAcsmM7tj_4cd8J3X5DjYJPJ7E
|
2582 |
| scm/plams/examples/get_irspectrum.py |
sha256=A2hoy9LXi5STMwUC0fpF6e4UQyJ5D_gGRyp7QcT-t8E
|
1844 |
| scm/plams/examples/get_water_indices.py |
sha256=Shwo2wC8fm8iNxhd___x3cii2Er8gDdmfabFOdjffMQ
|
820 |
| scm/plams/examples/ir_spectrum_from_md.py |
sha256=Wv2yR5MfdnuyCmFZBXpKj8KMJev57nnUIv7vC1IsBUA
|
6941 |
| scm/plams/examples/molecules_ReactionEnergyBenchmark.zip |
sha256=P8d9rYc1sC_k0ZAbQkV3u76oPNXFZBVMKDr1PC5bafA
|
10360 |
| scm/plams/examples/plot_correlation.py |
sha256=HOkyF2hz8UmcNkepT4JtqRxd98mLGRSlTBkNAJIVumk
|
3315 |
| scm/plams/examples/reuse_forcefieldparams.py |
sha256=y3NuCbppj7vPhSzGTvTwc4aUA7q77FmNbzoDWxRmg5Y
|
1002 |
| scm/plams/examples/rkf_to_wrapped_dcd.py |
sha256=MSykG0KYiBQFF1n53Izn4ENfrCMdzmxoFbNYDc-SJKw
|
688 |
| scm/plams/examples/xrd.py |
sha256=RtVM07U_kyXnUrllf3lEBYEUAnuRWrSQJ1ONFBTwsJc
|
1667 |
| scm/plams/interfaces/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/interfaces/adfsuite/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/interfaces/adfsuite/adf.py |
sha256=XUfGcGEo90WjqaRpqUgIsmvUn8vvEYRm4c5F-mprax8
|
10167 |
| scm/plams/interfaces/adfsuite/ams.py |
sha256=8M5Lrx-y3zKJmEYD7wQe0CAsisfh6r8sj1KQ9Im9j6M
|
144823 |
| scm/plams/interfaces/adfsuite/amsanalysis.py |
sha256=csZUBp-GsEHAFeeUSvUhDlyMbYM-t-uokGwgBY1u2Bc
|
8759 |
| scm/plams/interfaces/adfsuite/amspipeerror.py |
sha256=T1ye35pHowuo8YbgN2Vs6i7MHeKigqOpkVWv7h26hnI
|
1952 |
| scm/plams/interfaces/adfsuite/amsworker.py |
sha256=7Amuxdq3bTE0LnDfJzdnf1snSICFckJ2J6db0adhnhY
|
65563 |
| scm/plams/interfaces/adfsuite/ase_calculator.py |
sha256=zYuhf0jq3K3xmqamvBIQXQpP-6tTKtFX-CdvAuVHHn0
|
13321 |
| scm/plams/interfaces/adfsuite/band.py |
sha256=9nZMwYCm_9Yc1_hg4kHecFhk_VHs2rmzZyd0zl1qzXY
|
5711 |
| scm/plams/interfaces/adfsuite/crs.py |
sha256=AcBjvyR9qlFBzySoU1Zj-p8hX0h9fBiK0cQTh9eJbWY
|
14982 |
| scm/plams/interfaces/adfsuite/densf.py |
sha256=h-nYBv2V84P_wifrqVr2tJT8WyVDyYZnp2me5gNB4QM
|
1681 |
| scm/plams/interfaces/adfsuite/dftb.py |
sha256=-MIyu_gKPD146tWCXbPe_kni-FVG5jX91JCDDdAbghc
|
6253 |
| scm/plams/interfaces/adfsuite/fcf.py |
sha256=gKHnvA89p1pHhxDkxFdM6y3Re6TadVg4KWKlcwk3byE
|
1785 |
| scm/plams/interfaces/adfsuite/forcefieldparams.py |
sha256=QBnZkJYfaKuarsFUotwR2-iSuQnVS6a54oetCGuFE4Y
|
9565 |
| scm/plams/interfaces/adfsuite/inputparser.py |
sha256=_RZh25vEhH5pv0r-7uqsB4ICZSWvd7LFkyOyQP3r7sU
|
6149 |
| scm/plams/interfaces/adfsuite/mopac.py |
sha256=ipaJ-A9yqBR9MpYQfOOFDVWGD4r3lPVa06qUaPZb-BE
|
3669 |
| scm/plams/interfaces/adfsuite/quickjobs.py |
sha256=1S8-f9rNUjQAhgbs7LWRM9J99cy26sQiv5yiiLYG9xk
|
9092 |
| scm/plams/interfaces/adfsuite/reaxff.py |
sha256=A6WdEfZSpsozCON9yyS5Uel2kaNOvtyLMfVHGz4pLJg
|
14261 |
| scm/plams/interfaces/adfsuite/scmjob.py |
sha256=NpInjgud4lz5b-yQH6s4bWE4RkUw2uKHW9Sbn9ywvjk
|
17249 |
| scm/plams/interfaces/adfsuite/uff.py |
sha256=w-T8B9tqbWsNngCgHhAEhNu1-ZP1W7dKOziHPkOp-y0
|
1711 |
| scm/plams/interfaces/adfsuite/unifac.py |
sha256=mmCf6TA--4LZGu_21ZVzf5EJ-0Eu8Qm55cfX6PNn4cg
|
7532 |
| scm/plams/interfaces/molecule/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/interfaces/molecule/ase.py |
sha256=Uw6VRM_ppw2w4PbfBtw966AyqNEjZozqShfLPUksfuA
|
5163 |
| scm/plams/interfaces/molecule/packmol.py |
sha256=QbzboiU_xBvezdE7tGTX4O-yVvg6FGVsR1A7Ddq0OCc
|
34198 |
| scm/plams/interfaces/molecule/rdkit.py |
sha256=7bZfPDzbFfgdsgmlbYXD6PjDHbfE4Y-n9py2cjQgAE8
|
49286 |
| scm/plams/interfaces/thirdparty/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/interfaces/thirdparty/cp2k.py |
sha256=mzZMfqDvb8rgu8ii5w7suCkyNi-JgTaq-c9BgLUhQug
|
23646 |
| scm/plams/interfaces/thirdparty/crystal.py |
sha256=XW5wCXC-6kyU4GosrfG8D6HZjfH6xJOZ1C8z3U3but0
|
11239 |
| scm/plams/interfaces/thirdparty/dftbplus.py |
sha256=J7_b2Y2uN7P7Vv5irrkXVhtjYcza6FHZbkn9fg7I4-Q
|
6523 |
| scm/plams/interfaces/thirdparty/dirac.py |
sha256=uhJUOnYLWptCF22kJNlsJ5ntJWgEK4ccILcO_3ya8CY
|
5588 |
| scm/plams/interfaces/thirdparty/gamess.py |
sha256=0p57-G03To6gWHgX8txYW_lxbCJ-Xgp9_cqB0SOtNLc
|
3881 |
| scm/plams/interfaces/thirdparty/orca.py |
sha256=nVGyil9gUGvzfbesvZ0uRKIs8dACM-UoTFUoGoW1eUg
|
17315 |
| scm/plams/interfaces/thirdparty/raspa.py |
sha256=zhHzXAv_68XkvfRKmF5xVCg8GSRRLAzZSIkOPJswMGs
|
11794 |
| scm/plams/interfaces/thirdparty/vasp.py |
sha256=bY3iLnXIq_VOXCK2T3PYtRBugS8kFOIR84tcAyW08sY
|
6169 |
| scm/plams/mol/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/mol/atom.py |
sha256=solYvF_nI4X8dN3JqFJQu2zCz0IQm_rzy3IqEg7NfFk
|
12251 |
| scm/plams/mol/bond.py |
sha256=BM9lyHOQhN-u2aufm_a4MoOX86qVv92lTwAHitONw2w
|
4628 |
| scm/plams/mol/context.py |
sha256=04qGZMNKfsz__o95FdnOK7grZaol8Go1KBVUQ3wwbR8
|
2654 |
| scm/plams/mol/identify.py |
sha256=QUABUenU0TDY-2mkw2jtJ9QyQwxh3jM3e4FeuVKM4Xc
|
15478 |
| scm/plams/mol/molecule.py |
sha256=lMsMYr-T1ytlmgEWBDd8r2qWzbnTjbBjYAhmitq8Gts
|
157945 |
| scm/plams/mol/pdbtools.py |
sha256=ULZ_B2aVFQQ50m0nQ2VJc9-74LzN5V1_hZmYqMmAiRY
|
7284 |
| scm/plams/recipes/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/recipes/adfcosmorscompound.py |
sha256=SNoJRBI1RNQ2lZO6GOWZfu2aCBJ-BcCf7oPJvjQWou8
|
16235 |
| scm/plams/recipes/adfcosmorsconformers.py |
sha256=88qapn3pjzv-M8fU0X6f_WaYvPGfU5W2oo-jGWrhY6Q
|
10015 |
| scm/plams/recipes/adffragment.py |
sha256=BdY7L9mOqTeq5UmEN_C2s9kOrSVAG4rGu8E-rpASwmw
|
2274 |
| scm/plams/recipes/adfnbo.py |
sha256=4ogVZjfEsFGbrm6qwz7CDrV7j3Vy1LF59e8BjLqEdRo
|
1418 |
| scm/plams/recipes/ams_crs.py |
sha256=4fwALKWMUcKdUjf37IAw2n27TNc-JVwlcTL4zJ_LqLU
|
12035 |
| scm/plams/recipes/counterpoise.py |
sha256=ej27Aw42-QTP0FNGBQPY23MuhZ6hAi1BUaelC5EF7z8
|
9487 |
| scm/plams/recipes/cshadf.py |
sha256=RtqyBxDJG1BGQbGAxOKqF5qdxABZx51n8L1ZFaIheuo
|
4667 |
| scm/plams/recipes/fcf_dos.py |
sha256=qsbH-J_AoO4LpmfTWMXGjA_16HUzIFaSGMvHMNdvw9c
|
7260 |
| scm/plams/recipes/global_minimum.py |
sha256=kXkQ8eaZKHA8ARTPnPsmp4FFdVgnFEDlPnkOE0gGG1g
|
7162 |
| scm/plams/recipes/numgrad.py |
sha256=btPqGz09ip4UORU4lmwd5dSwbhoSlCyVxaMRhLS44-w
|
3142 |
| scm/plams/recipes/numhess.py |
sha256=udVii3A3wLN-skv2DdzaUvdnFcL-pOJYAA1ERfe_6Pw
|
2297 |
| scm/plams/recipes/ox_potential.py |
sha256=EVSYxXBEa8CmKA-7F0oUsJ7B7UzOwM_jHTLDiK8cg9U
|
23493 |
| scm/plams/recipes/redox.py |
sha256=vOntahLpBnd5aDnxdVoJKkClcF1QIPCOygEOgl2ffZY
|
25484 |
| scm/plams/recipes/redox_defaults.py |
sha256=zng0Gil1RIW-Oj_X0R9yQHqWPHKNPTvzWULGCmQFJg0
|
1166 |
| scm/plams/recipes/redox_potential.py |
sha256=8KAIIDFEzm2TyJ2yd9_rZQie-NVUMYP1z7HBaz5rjCA
|
16781 |
| scm/plams/recipes/reorganization_energy.py |
sha256=hIRWtnUBSLLSZeUCM7mFYmjJ-fSx8v8rQqhnADEg6zs
|
4068 |
| scm/plams/recipes/md/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/recipes/md/amsmdjob.py |
sha256=vZHKJrZBKo4A8pq3-KSs-0YOPZIinjXRUQRkdojMHdM
|
18405 |
| scm/plams/recipes/md/equilibratedensity.py |
sha256=JTQ-7BcN9vuH4ywQigKQYypt6edgjT9Q68NRbOD4WOE
|
4360 |
| scm/plams/recipes/md/greenkuboviscosity.py |
sha256=kxfnlxqTy9c3LKNGRmAO60gK74NdFfYxS4kpAfgBrfo
|
12144 |
| scm/plams/recipes/md/movingrestraints.py |
sha256=-B2PpsTSuI3Q7SyFsBJFT-VIZG-R8o20rUd9S0Uh0cI
|
10427 |
| scm/plams/recipes/md/nvespawner.py |
sha256=-VgNXjQ6pCh4DLy2yC_gMeCA7XIvRLj77cYoqNfkUK8
|
4034 |
| scm/plams/recipes/md/scandensity.py |
sha256=MtOa1Lzl_gHYslRlvh6ERJvi-Z2aSu28YexsVTyGFQk
|
1723 |
| scm/plams/recipes/md/trajectoryanalysis.py |
sha256=_EKiPkZErgI-srd_6M85BMOftx4WphtxK2_Xu_k5F0c
|
18474 |
| scm/plams/recipes/pestools/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/recipes/pestools/optimizer.py |
sha256=EFSnX_jy25rC-3uz5ITJ8q90UYXc52QtNJyQmb_OA5E
|
15794 |
| scm/plams/recipes/ts/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/recipes/ts/reaction_boost_workflow.py |
sha256=_MWogez_eNFX_GCjf2e8eyEs35vcQ8peNw_8EYNqc7o
|
22445 |
| scm/plams/tools/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/tools/converters.py |
sha256=8yNW7tBGqyCaQ2KjOZ1Nx3PHbhqHHZSgxAKv9yWxTdg
|
18511 |
| scm/plams/tools/geometry.py |
sha256=W5h9FcbLXKtuk65Ogb7IwZ05irtbEzZz4InxAjJRGAA
|
6311 |
| scm/plams/tools/kftools.py |
sha256=A6kyH0_GRWA8hUJ7LhoYAPGNfWSsfjwL_6M9QwGww2E
|
29046 |
| scm/plams/tools/periodic_table.py |
sha256=KKSd2I6y3dTDn8ymcns9Q5HctQhMX1oNnlxTwQwSaJ8
|
9757 |
| scm/plams/tools/plot.py |
sha256=xd52lPv3KqgUkhWaghyFYFx47yDACGeAmEyIwtP6JI4
|
10559 |
| scm/plams/tools/postprocess_results.py |
sha256=wuficEm_9uF3AiOxcu5JQ0Et6S9_GUtCYwQJaEg2tTs
|
2669 |
| scm/plams/tools/reaction_energies.py |
sha256=6aDgJyVweIDra7wdbmL9b6o97eSxiFRvdsMDLEOeR60
|
8471 |
| scm/plams/tools/units.py |
sha256=vB0hsqf6qjwMsHYRqGqfBZAyjCC2rZNYPERBp8T3w68
|
12199 |
| scm/plams/trajectories/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/trajectories/analysis.py |
sha256=Ts8cqp_LMRnqhmikuQhEXGoQmNipIaWT7Dd5-TOEN98
|
2678 |
| scm/plams/trajectories/dcdfile.py |
sha256=OBAZtv0hzjzXhClMSu7qFE1y6JJBgivYtEmy093XvwM
|
18198 |
| scm/plams/trajectories/rkffile.py |
sha256=f7EaxX7vMhfdRhZ110g85NI1CKxm4TG6g4YIaUhOAP0
|
41776 |
| scm/plams/trajectories/rkfhistoryfile.py |
sha256=O7rgh3CQHC6KVIzAA8VJB2dYDAhrWkAczJ_AhLrbX8c
|
30762 |
| scm/plams/trajectories/sdffile.py |
sha256=nGRH8Mrj_MP1VRRdyB6Nb8VW3q74KF4vdreVAXLxsIs
|
13261 |
| scm/plams/trajectories/sdfhistoryfile.py |
sha256=D1HCTY7QQCHV4HbM62rIEj3OxQ6odCc9un0Tck18RPg
|
8836 |
| scm/plams/trajectories/trajectory.py |
sha256=EeSYUOXj2bLZsH69IwSv61FABPUueqJGIX8AG44KP-w
|
15336 |
| scm/plams/trajectories/trajectoryfile.py |
sha256=22EQMBRhZnYaHqafZcP1R4g4LSdxATvhsjVhB8YCnAE
|
13235 |
| scm/plams/trajectories/xyzfile.py |
sha256=uWCJ5q1EtxNkDFilPl7rHuRqyayIlOupu1SzVUMTuwc
|
12798 |
| scm/plams/trajectories/xyzhistoryfile.py |
sha256=2NmrJTEhIzleWLeEqBumf71738FpU_OTQE-RjdlchxI
|
8185 |
| scm/plams/unit_tests/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| scm/plams/unit_tests/conftest.py |
sha256=KqpXX8QhJPToJ9MpdjVni4QSOLzCVf7arC7-18xo0qw
|
159 |
| scm/plams/unit_tests/test_ASECalculator.py |
sha256=gQQ3jv3OT4zNrLUff4ftc9ZrSnDKrKCytua65PltSo0
|
467 |
| scm/plams/unit_tests/test_amsjob.py |
sha256=NBAooKK-RdsiBUV9oDxlWi3AqgF5UCumnwO5fTuXrKY
|
1247 |
| scm/plams/unit_tests/test_helpers.py |
sha256=WJfPg0cxRIOS5mmMuFidtG7ftn9xgN_ZqzGw6zKgFj8
|
995 |
| scm/plams/unit_tests/test_identify_CO_6.py |
sha256=rLR0FTELN3irZGht0MSoHXDoieHtDF8guU8-gCAhhZk
|
888 |
| scm/plams/unit_tests/test_identify_CO_flat4.py |
sha256=-cDdY6wkA2EnN0mJXGd9gscHollQPEtbgVnO1LQ3Kfo
|
669 |
| scm/plams/unit_tests/test_identify_EZ.py |
sha256=kZUAW-RZGAzyBGw-3eaSRMZxQPmYNdTMpD3lMvjhlSM
|
388 |
| scm/plams/unit_tests/test_identify_RS.py |
sha256=LaE35voRN2KnKmKb1BPLgRpte3Iq4IfAiVbShpaV2mA
|
388 |
| scm/plams/unit_tests/test_identify_basic.py |
sha256=h0oAh1MWRYPP4Upn3FEsHZhbaX0A8hvBcQysXr1vygU
|
436 |
| scm/plams/unit_tests/test_inputparser.py |
sha256=5vqgVRrXoxBvmaGISf0z8wJoZ6qxyWqWr9j_NB4R8R8
|
8457 |
| scm/plams/unit_tests/test_interfaces.py |
sha256=Q4vGJs2dAhiofBdaIUd6--R0YaaZB_Itm9AC_ZoKT1k
|
4258 |
| scm/plams/unit_tests/test_molecule.py |
sha256=4Z65gwK8PXBMul-fK5ZJhfhsfhOOx_cYcVAtdQxMJhc
|
6423 |
| scm/plams/unit_tests/test_smiles.py |
sha256=D-WkDCVCfbrhWRymWOy4K4Ts1PgARKWtbQscmMIz5Xc
|
6821 |
| scm/plams/unit_tests/test_version.py |
sha256=r972nix-tB1GRKoj0_tUO7KRHj7kRAyujpgHtDNn2w4
|
146 |
| scm/plams/unit_tests/xyz/CO_6_1.xyz |
sha256=j_O8SOmSPJgiUWrljU1jUJGwFe43BIda9D4_5e9XBqs
|
1442 |
| scm/plams/unit_tests/xyz/CO_6_2.xyz |
sha256=x-Z9iUs7HQmA9U_ObDDXbYo3jJcCkMlyfAmi28DfQKQ
|
1442 |
| scm/plams/unit_tests/xyz/CO_6_3.xyz |
sha256=R2YQJG03T7SNxqenUHf-gHukid4fLwM8fJMtB3kcUms
|
2076 |
| scm/plams/unit_tests/xyz/CO_6_4.xyz |
sha256=ylSf3LMBK_zPnank6W7f6sWefApKQCzBjC8BbR4uaSg
|
2076 |
| scm/plams/unit_tests/xyz/CO_6_5.xyz |
sha256=jp2NYkeczap3Wg-9dSIhSUO1kboE8VhOwlgJXRiNK7s
|
2076 |
| scm/plams/unit_tests/xyz/CO_flat4_1.xyz |
sha256=QZTO-1ZhcS7HME2gAplpthF_34ul_Kej7qNwNcR0JE4
|
1334 |
| scm/plams/unit_tests/xyz/CO_flat4_2.xyz |
sha256=x-i7VKteDc6vO3uXPDTpqGD2Bi4RVmJuIpzg6EjTD30
|
1334 |
| scm/plams/unit_tests/xyz/CO_flat4_3.xyz |
sha256=vK1BSYwtRTkbNlrXm5UygzisMEhuVpurhtDbMSFjvO0
|
1121 |
| scm/plams/unit_tests/xyz/CO_flat4_4.xyz |
sha256=_KDfGb2eYv0iNynD4NJBDf7Fbk3LM0e3pmR6q63VOEQ
|
1121 |
| scm/plams/unit_tests/xyz/EZ1.xyz |
sha256=HJix2kbeDHNyQoaACR3yl2lqo4_aozraBKRXJ02W-kg
|
323 |
| scm/plams/unit_tests/xyz/EZ2.xyz |
sha256=WSm6QlwspkQ-XKHg3YtPey0lD0AUHB-fZoqT5kGOH6E
|
323 |
| scm/plams/unit_tests/xyz/RS1.xyz |
sha256=OTgcgE06ZsE8dzkmPdz39kxA0OpGBfLf9M9gtV3eibs
|
693 |
| scm/plams/unit_tests/xyz/RS2.xyz |
sha256=sL0lAeK1nK7ItfmxN86BHMsMd1bw1A2SOMIikvHZoI8
|
693 |
| scm/plams/unit_tests/xyz/benzene.xyz |
sha256=raP2xi-g1IB6GB4X_6GmDc3GYi4vP8y2HVK0SFbn-Tg
|
640 |
| scm/plams/unit_tests/xyz/chlorophyl1.xyz |
sha256=8ololj9MYoD7Xoz-glk1_jqV7eApAKgF-eDu-sIXT6U
|
7403 |
| scm/plams/unit_tests/xyz/chlorophyl2.xyz |
sha256=f0qPaRv5e-U4XjtGqj5QhqhKIh4ZqsyU55R_M_4Tfv0
|
7403 |
| scm/plams/unit_tests/xyz/multiple_mols_in_xyz.xyz |
sha256=A5bMmOKzNtY1ZGBTHKSwNhPWGiZa-nkNUgUaDIsihb4
|
3471 |
| plams-2024.105.dist-info/LICENSE.md |
sha256=Z_syk4PkRqK65cIlW092fogrHmEUeY6miCldj0_Pr0I
|
640 |
| plams-2024.105.dist-info/METADATA |
sha256=5XuPBq73qSPaWP19dt1mOAerYB7rzh3w8caU9CO3XY0
|
1813 |
| plams-2024.105.dist-info/WHEEL |
sha256=R06PA3UVYHThwHvxuRWMqaGcr-PuniXahwjmQRFMEkY
|
91 |
| plams-2024.105.dist-info/top_level.txt |
sha256=_WMpjHTs6GfkiynMpUzunEKWW9umWssXqFNGS-SJ-pE
|
4 |
| plams-2024.105.dist-info/RECORD |
— |
— |