Path |
Digest |
Size |
firecode/TEST_NOTEBOOK.ipynb |
sha256=oWOuMt5MTOqyExI4e7_JxJfJkm1Y3Myr8jZWFtc4j-I
|
582473 |
firecode/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
firecode/__main__.py |
sha256=KD5xVmJJBkHxXOyrFCg4iCrC4FvZRYPkAzhtsYOKzr8
|
4876 |
firecode/_gaussian.py |
sha256=NC4hHth2povehKxCNwkiMjbl3b1W1i5jhrOXRDtcrCM
|
3318 |
firecode/algebra.py |
sha256=9snWpf8ZXPxmjUQtilexzCQTE3l_qIDklAH3hgW8z6c
|
12525 |
firecode/ase_manipulations.py |
sha256=O58Xsll4kLXiwbypRqMvvCW8pA7L5Eh6Rme-hyMmZL0
|
33601 |
firecode/atropisomer_module.py |
sha256=WIUHoc4X9TYGWxGLP3RmLvo22A46xSast5sJIoKEK0w
|
21001 |
firecode/automep.py |
sha256=ze_2n6Aga83QGmLbpe4n2-GT5QsDygLV4DiDO_aWv6s
|
5759 |
firecode/concurrent_test.py |
sha256=mQk7LC5lHImnm09EoC8w1gGIJ4GJiT5lcc5OAbgNAY8
|
4388 |
firecode/embedder.py |
sha256=_gR0Oegdm0e_sG_5pqnheDoFCQkIXf6N0EHO5Rv70R0
|
121742 |
firecode/embedder_options.py |
sha256=YyY6agSTepD0Qe8BV-dYZO0zTNOkQ-2floR7l5GPCxQ
|
23825 |
firecode/embeds.py |
sha256=sJYPSSBQBlmaEKtiGnJ5quPVr8K3DrCLPeq2n7KfpeU
|
41147 |
firecode/errors.py |
sha256=7zQmpm5uaIuqsFq9bUIkiVzFKtBwBZQNpRFxL9sc9hM
|
1823 |
firecode/graph_manipulations.py |
sha256=_NIbN81aEDGgZKdHc_XjicbhCKSwNsxKBtkEcIxskGU
|
10682 |
firecode/hypermolecule_class.py |
sha256=yVvc9mNfBCdVDxIYVpd-G6ZuHjj74qlF4nKEnFmxmV4
|
15194 |
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=S9cp-v03OBKdP-jqPVIEQo8cNqrOCc4sxiLTBhJWzjY
|
5543 |
firecode/nci.py |
sha256=PNVDDNlJd_jsBMA4Fy_amGmCL7e5yiQTa6a1r5ayKQs
|
6198 |
firecode/numba_functions.py |
sha256=npy8_syDQ7IfpyCBIqTCo6quFD4eNEJ7oXxFAZ-dRxs
|
8655 |
firecode/operators.py |
sha256=K1h3qP_cXqTZ9cWqSHvFTnpvJzOBeL9pwYyoIi34yUM
|
33405 |
firecode/optimization_methods.py |
sha256=V09eaGonu6iYdOYyx_TZOzuWgSq8gVa80Uh8LdrYFV4
|
26124 |
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=cAD6PBhOn6DwcujuHR7m_HY-NPQq0uAvSwIoNKR4aAU
|
26524 |
firecode/references.py |
sha256=FIkyPN0Cov20p4Gr7DYcMTmharI3nfBME3XQEWn6U5g
|
552 |
firecode/rmsd.py |
sha256=zqNHBSDKZykMKjoVWLZ19mK4myekeqrumMLXflUsliw
|
1836 |
firecode/settings.py |
sha256=UecUOX1oRUsmFw3JNYYReEsnaskTwwg6tM2GCcndK-8
|
2285 |
firecode/solvents.py |
sha256=XCTZmzcrKVjZbbDB2JsJrad5LdHQaaWnVMq9aCQqfYo
|
3356 |
firecode/tests.py |
sha256=bAe-MyCOSOjwy389ga6RJWN-XZxWc_wSy43cH0CZNUA
|
5353 |
firecode/torsion_module.py |
sha256=NuSztGrsYX7tF4eBWlzTThgBwKbVsJU6IckVHO98qtM
|
40501 |
firecode/utils.py |
sha256=QseL0xW6-ZLGloD65GZP2ibdLvuFHOOWwue37-hrUcA
|
17890 |
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=dcMrZbXKLrnVAGwfDzz0LCV9XfDB2SQGLdkEeOr7l6o
|
25457 |
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-1.0.0.dist-info/LICENSE |
sha256=pWgb-bBdsU2Gd2kwAXxketnm5W_2u8_fIeWEgojfrxs
|
7651 |
firecode-1.0.0.dist-info/METADATA |
sha256=pADxE7XDcwAk-l6LufTrW3PfZOs4ungDnBdnUDDPEAU
|
26928 |
firecode-1.0.0.dist-info/WHEEL |
sha256=y4mX-SOX4fYIkonsAGA5N0Oy-8_gI4FXw5HNI1xqvWg
|
91 |
firecode-1.0.0.dist-info/top_level.txt |
sha256=sk0oCU1-MShtMTQyMEUbb975-DiBWmB0w-BT_F3pWbo
|
9 |
firecode-1.0.0.dist-info/RECORD |
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