| Path |
Digest |
Size |
| firecode/TEST_NOTEBOOK.ipynb |
sha256=oWOuMt5MTOqyExI4e7_JxJfJkm1Y3Myr8jZWFtc4j-I
|
582473 |
| firecode/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
| firecode/__main__.py |
sha256=J1danjGY4ZQVOquOAT67RtyHQDCldqb4h3A5NSR-icM
|
4876 |
| firecode/_gaussian.py |
sha256=NC4hHth2povehKxCNwkiMjbl3b1W1i5jhrOXRDtcrCM
|
3318 |
| firecode/algebra.py |
sha256=CwGR-JbXi56EIZBtK2rSClh66pd7PlvmIqqBMjxyFKc
|
12615 |
| firecode/ase_manipulations.py |
sha256=VUiRewCVo1uOe6TxKzUAfDWPaoA7JhRGtKyiZXDfoLo
|
37009 |
| firecode/atropisomer_module.py |
sha256=gq27EDT-gyLO_T9N7Bd0BQNUbNW65CRoSvUbLIMIOXc
|
21000 |
| firecode/automep.py |
sha256=GtMY7uTeK2CEmXuK7WRmstffgRJ5EAvgDtbdwUgcv-U
|
5773 |
| firecode/concurrent_test.py |
sha256=mQk7LC5lHImnm09EoC8w1gGIJ4GJiT5lcc5OAbgNAY8
|
4388 |
| firecode/embedder.py |
sha256=W5wXprxEr4ktjsjOmdf5-o0IBD94YKT2TnEgcIQ1SKQ
|
127370 |
| firecode/embedder_options.py |
sha256=oz5uD7wTF5nlEZUr_ezQW9ySrPiHmxPJXXkrk1j1DUc
|
23918 |
| firecode/embeds.py |
sha256=sJYPSSBQBlmaEKtiGnJ5quPVr8K3DrCLPeq2n7KfpeU
|
41147 |
| firecode/errors.py |
sha256=7zQmpm5uaIuqsFq9bUIkiVzFKtBwBZQNpRFxL9sc9hM
|
1823 |
| firecode/firecode_debug.log |
sha256=cMFq1DWJvHEUTY50TvNC-GVd4eWHVxoWJ1pL9Zrm294
|
6392 |
| firecode/graph_manipulations.py |
sha256=Cmf_b34INpCt5oDIajimxBlWfYLI7jgwbxgC26ClEfY
|
10686 |
| firecode/hypermolecule_class.py |
sha256=hS7619wxtJInJ3TkQ6DpzfnXCDsioEk4Ii7V0seKFl4
|
15224 |
| firecode/mep_relaxer.py |
sha256=dI3PELAmzW5AzooFFMC4JqJmc8-1djVgQVziaNBfA7w
|
7214 |
| firecode/modify_settings.py |
sha256=av9qlBhiKppjK9RUlSPJogczkZj__ACBXKSsMkP0DrI
|
7136 |
| firecode/mprof.py |
sha256=bRwkrYh2Wq3yVmUn1nUsZLjxPVlPbtoSK9tCHc0jfxk
|
1840 |
| firecode/multiembed.py |
sha256=0YPCDBFax2QJqYDtZ28RocbIqXFZRZV47fQ_vei7IVI
|
5613 |
| firecode/nci.py |
sha256=PNVDDNlJd_jsBMA4Fy_amGmCL7e5yiQTa6a1r5ayKQs
|
6198 |
| firecode/numba_functions.py |
sha256=npy8_syDQ7IfpyCBIqTCo6quFD4eNEJ7oXxFAZ-dRxs
|
8655 |
| firecode/operators.py |
sha256=gzqIwXLd4CRmxj4ktZAQAzQXBkEXtSBEk-lVNJfY1ik
|
35924 |
| firecode/optimization_methods.py |
sha256=cJn5MIcIm6Fmi9GQ7b9hiu7z0iankCeBnd12TSp37no
|
26780 |
| firecode/parameters.py |
sha256=RezkvIsp7Ug5HCqFIcC2vhwdWWKdQl2tF8_n3ca-UAQ
|
2521 |
| firecode/pka.py |
sha256=9yD24yxGx9ZIey7WqPrJdiddT_g_xbVuzSwdhG0RILY
|
11223 |
| firecode/profiler.py |
sha256=pT7V4ikV_F50wGD85x0ECxw2ptVkTqUl1OieVr0uDOI
|
505 |
| firecode/pruning.py |
sha256=0IK_TG2V84EiieN7EWj7VmTkg6dg0t8TiwphS5k6LbE
|
16867 |
| firecode/pt.py |
sha256=i7iIKCzIFWaCwd1KdrcrpDvydnnTXKdazy0B4418nfE
|
1092 |
| firecode/quotes.json |
sha256=6R4ctYOk2e-pG8tSIgN7lGSJQnJMTJK9qWHYD8GNbk0
|
223393 |
| firecode/quotes.py |
sha256=4qZ0f6rRPXU8uo02fR_ISAB0KU2lgdTxwePn16RR1yk
|
243 |
| firecode/reactive_atoms_classes.py |
sha256=EqNxHuKnkEuBMjOPbxmgiNEbCR_-8At-WtozeCZgQM0
|
26718 |
| firecode/references.py |
sha256=FIkyPN0Cov20p4Gr7DYcMTmharI3nfBME3XQEWn6U5g
|
552 |
| firecode/rmsd.py |
sha256=zqNHBSDKZykMKjoVWLZ19mK4myekeqrumMLXflUsliw
|
1836 |
| firecode/settings.py |
sha256=UecUOX1oRUsmFw3JNYYReEsnaskTwwg6tM2GCcndK-8
|
2285 |
| firecode/solvents.py |
sha256=FMRfb6Thyv1kukcQp_5RFsK0q2JST_G9CnkT8rt1TD8
|
3356 |
| firecode/tests.py |
sha256=bAe-MyCOSOjwy389ga6RJWN-XZxWc_wSy43cH0CZNUA
|
5353 |
| firecode/torsion_module.py |
sha256=pJjj1qNzaSohD-wmzR36VjtmURBxY2_o-Xj3YK1zN2g
|
40679 |
| firecode/utils.py |
sha256=dcD_fFL2z4bS1QQoySnvhH7J2nVCLXK8z5bKpp0rBgY
|
18228 |
| firecode/calculators/__init__.py |
sha256=8dLRxiQgyyQ8Qm41HdP5-L9yAvRUOiNamxbzLbO7SoU
|
943 |
| firecode/calculators/_gaussian.py |
sha256=oSmGq9QDNvFZvR5LDllQ8-xQDoOGq_h-ogxThlBWJuc
|
3319 |
| firecode/calculators/_mopac.py |
sha256=F-OlIjAPZLxnmcUP0ZhKnOcMvSrCROBH43tMaMagX2M
|
9775 |
| firecode/calculators/_openbabel.py |
sha256=5QPOze82juP1P_UABkv2IiZWQiqh-9PfB0H3hhCM6I0
|
6299 |
| firecode/calculators/_orca.py |
sha256=_CkT7eZ3jZo6vEUe6qdbl-PRFbPayntWz67DKSw_vR0
|
3933 |
| firecode/calculators/_xtb.py |
sha256=AYr8hjERVtC0t1ss_Fdu9U-BGqfE6zMuO_76hCZFfCw
|
27219 |
| firecode/tests/C2F2H4.xyz |
sha256=VDZJ9LtD3ORSKRRukSf7NN1mQAMt7lr63dFO-Dx-GqY
|
419 |
| firecode/tests/C2H4.xyz |
sha256=U8dWjjb3Tj7vd0vAq9gEJY_0htkrkJCraEOVNYmdfC0
|
302 |
| firecode/tests/CH3Cl.xyz |
sha256=PNudbEEkR_8HOCA5LFXj5tSxaqF64pMpvDKM1FIeTuw
|
253 |
| firecode/tests/HCOOH.xyz |
sha256=z2QuTIbs6oa4tbncJIj3YcjkeFb4W0N0ByfdLzPyWM8
|
253 |
| firecode/tests/HCOOOH.xyz |
sha256=lJ2yAT_fPNTpiMqzXtZci35sl0cVeyA7W_NTXy-Yhn0
|
331 |
| firecode/tests/chelotropic.txt |
sha256=c6Eb2Ov1DSbf1ZJEq2eqP_-ggSXzxg0wOu0T7rKxprk
|
54 |
| firecode/tests/cyclical.txt |
sha256=FnO5yHL6UmPPU2KpXoXrEXH08xWBuvrDs4WXQVnD5VI
|
54 |
| firecode/tests/dihedral.txt |
sha256=90O9sTiAub6io_cRkNDS13TZEa9b7FY1EyLn1ecYIkw
|
31 |
| firecode/tests/string.txt |
sha256=Y0ceE2cVEDinmNO_2VJ0J03kj_Svp7yQPkDP3Z9YXqA
|
54 |
| firecode/tests/trimolecular.txt |
sha256=Jyb9rjstkw4FHhwBny2dhVs8NIZcLeu13f7BdikY6IA
|
222 |
| firecode-1.1.0.dist-info/LICENSE |
sha256=pWgb-bBdsU2Gd2kwAXxketnm5W_2u8_fIeWEgojfrxs
|
7651 |
| firecode-1.1.0.dist-info/METADATA |
sha256=gFlwDIX1J3nrc2a53frgdIuhHszVO06ETHNg9yqEFhs
|
28045 |
| firecode-1.1.0.dist-info/WHEEL |
sha256=P9jw-gEje8ByB7_hXoICnHtVCrEwMQh-630tKvQWehc
|
91 |
| firecode-1.1.0.dist-info/top_level.txt |
sha256=sk0oCU1-MShtMTQyMEUbb975-DiBWmB0w-BT_F3pWbo
|
9 |
| firecode-1.1.0.dist-info/RECORD |
— |
— |