molssi-seamm/molsystem-2023.7.26.zip
molssi-seamm-molsystem-afaa651
.codecov.yml
257 Bytes
.editorconfig
292 Bytes
.github
ISSUE_TEMPLATE.md
323 Bytes
workflows
BranchCI.yaml
220 Bytes
CI.yaml
215 Bytes
CodeQL.yaml
257 Bytes
Release.yaml
237 Bytes
.gitignore
2.0 kB
.lgtm.yml
326 Bytes
.pyup.yml
1.4 kB
AUTHORS.rst
147 Bytes
CONTRIBUTING.rst
3.2 kB
HISTORY.rst
2.2 kB
LICENSE
7.7 kB
MANIFEST.in
319 Bytes
Makefile
3.1 kB
README.rst
3.7 kB
conda
bld.bat
51 Bytes
meta.yaml
694 Bytes
devtools
README.md
3.2 kB
conda-envs
test_env.yaml
494 Bytes
scripts
create_conda_env.py
3.9 kB
travis-ci
before_install.sh
1.3 kB
docs
.gitignore
53 Bytes
Makefile
6.8 kB
_static
README.md
507 Bytes
SEAMM inverted.png
20.8 kB
SEAMM logo.png
17.8 kB
css
custom.css
1.4 kB
molssi_main_logo.png
79.4 kB
molssi_main_logo_inverted_white.png
68.3 kB
molssi_square.png
64.0 kB
nsf.png
32.4 kB
_templates
README.md
470 Bytes
layout.html
793 Bytes
molssi_footer.html
2.1 kB
api
index.rst
182 Bytes
authors.rst
28 Bytes
buildDocs.sh
6.7 kB
conf.py
9.5 kB
developer_guide
.gitignore
45 Bytes
contributing.rst
36 Bytes
index.rst
223 Bytes
installation.rst
1.1 kB
usage.rst
73 Bytes
getting_started
index.rst
1.4 kB
history.rst
28 Bytes
index.rst
1.3 kB
make.bat
6.5 kB
user_guide
index.rst
699 Bytes
molsystem
__init__.py
668 Bytes
_version.py
18.5 kB
atoms.py
43.9 kB
bonds.py
26.4 kB
cell.py
19.7 kB
cif.py
33.6 kB
cms_schema.py
1.5 kB
column.py
3.6 kB
configuration.py
29.4 kB
configuration_properties.py
5.8 kB
data
standard_properties.csv
1.8 kB
elements.py
26.8 kB
frozencolumn.py
2.4 kB
inchi.py
4.5 kB
molfile.py
6.6 kB
openbabel.py
4.8 kB
pdb.py
18.2 kB
properties.py
28.9 kB
qcschema.py
3.1 kB
rdkit_.py
3.4 kB
smiles.py
7.2 kB
subset.py
2.6 kB
subsets.py
6.4 kB
symmetry.py
4.3 kB
system.py
19.4 kB
system_db.py
32.9 kB
system_properties.py
5.3 kB
table.py
26.8 kB
template.py
7.9 kB
templates.py
8.2 kB
topology.py
17.9 kB
setup.cfg
465 Bytes
setup.py
2.7 kB
tests
__init__.py
64 Bytes
conftest.py
13.0 kB
data
1n9v.cif
269.1 kB
aa-variants-v1.cif
1.1 MB
acy.mmcif
4.3 kB
aminoacids.mmcif
117.4 kB
hoh.mmcif
3.7 kB
test_angiotensin.py
8.0 kB
test_atoms.py
12.9 kB
test_bonds.py
4.4 kB
test_cell.py
2.8 kB
test_cif.py
7.0 kB
test_configuration_properties.py
1.8 kB
test_configurations.py
1.5 kB
test_inchi.py
1.8 kB
test_molfile.py
3.6 kB
test_openbabel.py
18.8 kB
test_pdb.py
10.3 kB
test_properties.py
2.4 kB
test_property_timings.py
3.2 kB
test_qcschema.py
2.8 kB
test_rdkit.py
1.1 kB
test_smiles.py
1.6 kB
test_subsets.py
1.7 kB
test_system.py
2.3 kB
test_system_db.py
4.6 kB
test_table.py
14.6 kB
test_templates.py
5.8 kB
test_timings.py
5.7 kB
test_topology.py
3.0 kB
tox.ini
1.0 kB
travis_pypi_setup.py
4.1 kB
versioneer.py
68.6 kB