Path |
Digest |
Size |
auto_qchem-1.3.11.data/data/config.yml |
sha256=CKTQfUKq3utfZs2PvBEDY_sh5A4R1CO5YX8R4tKQ7kY
|
211 |
autoqchem/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
autoqchem/db_functions.py |
sha256=4Tj8EdmsR3tmh48flxvR88WUvw35wiWAVaXPqJGnKC0
|
24645 |
autoqchem/descriptor_functions.py |
sha256=-2bBVQvaThDjkQNdUOkGeWM7idouisQU6SnxuXyxvV0
|
2587 |
autoqchem/draw_utils.py |
sha256=mKnLnH3EclvKGMeDJ7FXny-4Oq2j8XVg0JiN3Bap-jY
|
981 |
autoqchem/gaussian_input_generator.py |
sha256=68hod8d37aY23EjUyCzH8lKC8-MbREuXnGZZ69HsDC4
|
6445 |
autoqchem/gaussian_log_extractor.py |
sha256=YRJmQP7dsVJPJLD72ho6emZ00EjqPmM1oHA8sUj7pmc
|
19324 |
autoqchem/helper_classes.py |
sha256=A4hvCA3ejefdekJCY1sY3x2yl3ThLgIvQbiv1IlWAsM
|
5232 |
autoqchem/helper_functions.py |
sha256=1m4dMXeDp8M7kOa7FYiA76XC8cidBu8ZyQKojtkOid0
|
5184 |
autoqchem/molecule.py |
sha256=NGI-bIQ-2kMOWb-aOouLvnGwpYuIfFOb1aclZKEBbVY
|
2700 |
autoqchem/openbabel_utils.py |
sha256=h4vXa8K07ANKZT1zZkXzAqergQVZIMW7giDtywQhHZg
|
2274 |
autoqchem/rdkit_utils.py |
sha256=dpzA9xXH0wfvOTfo-eoMNEJOPl1YdILNtka3iskvNKA
|
11508 |
autoqchem/sge_manager.py |
sha256=lrVi3_2PC9LdlEKN5n578qeYRaVkA7VCXkbbl6bfVcY
|
28621 |
autoqchem/slurm_manager.py |
sha256=48DzTYTYXk3GKPc4_UjlU0V_jnfGbSeQzm_z4GDIEn8
|
26162 |
autoqchem/test.py |
sha256=ZaHgF2PRHCAhIPMWcW4mlJ4QJZdyn6PlClrBYU2UUgY
|
1374 |
auto_qchem-1.3.11.dist-info/LICENSE.md |
sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY
|
35149 |
auto_qchem-1.3.11.dist-info/METADATA |
sha256=LoAupv-hrmv7GTa_zbLNiBq5myL0DJXsQKXv4Nr8SMY
|
797 |
auto_qchem-1.3.11.dist-info/WHEEL |
sha256=G16H4A3IeoQmnOrYV4ueZGKSjhipXx8zc8nu9FGlvMA
|
92 |
auto_qchem-1.3.11.dist-info/top_level.txt |
sha256=wTV0eKZGGXta2jVcCBo9lzUBZQt7Zmi2RG3sLVJs0UU
|
10 |
auto_qchem-1.3.11.dist-info/RECORD |
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