Nathan Baker a49015c297 Merge branch 'nathan/tests' into nathan/argpase

2020-05-21 15:58:03 -07:00

..

__init__.py

Add newline to end of __init__.py.

2020-05-12 13:51:24 -07:00

atom.py

replace empty chains with "_" instead "A"

2014-02-27 18:15:18 -05:00

bonds.py

Load data from JSON rather than pickle.

2020-05-05 11:55:45 -07:00

calculations.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

conformation_container.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

coupled_groups.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

determinant.py

Re-packaged with setuptools for standard installation

2013-07-25 11:14:44 -07:00

determinants.py

Fix a number of crashes and special conditions

2014-02-27 18:15:18 -05:00

group.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

hybrid36.py

handle structures with 100,000 or more atoms

2014-02-27 18:15:18 -05:00

iterative.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

lib.py

Merge branch 'nathan/tests' into nathan/argpase

2020-05-21 15:58:03 -07:00

ligand_pka_values.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

ligand.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

molecular_container.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

output.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

parameters.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

pdb.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

propka.cfg

Re-packaged with setuptools for standard installation

2013-07-25 11:14:44 -07:00

protein_bonds.json

Load data from JSON rather than pickle.

2020-05-05 11:55:45 -07:00

protonate.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

run.py

Replace optparse with argparse.

2020-05-12 13:13:28 -07:00

vector_algebra.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00

version.py

Output performed with loggers. Adds options --no-print. (#12)

2016-04-28 23:21:35 -07:00