Files

Irfan Alibay 7563a706cf fixes run's single method (#85 )

* Fixes #82
* Changes:
    * input arguments now reflects the changes made to read_molecule_file in #84
    * Writing of pKa file is now optional (default behaviour has been kept). This will be particularly 
       useful downstream where we would just want to have access to the MoleculeContainer object.
     * new test_run file specific for testing run.
* add tests
* add docs

2020-07-17 11:18:07 -07:00

pdb

Rename "Tests" directory for consistency.

2020-05-21 10:39:08 -07:00

results

Rename "Tests" directory for consistency.

2020-05-21 10:39:08 -07:00

__init__.py

stringio tests

2020-07-15 13:50:24 +01:00

.gitignore

Rename "Tests" directory for consistency.

2020-05-21 10:39:08 -07:00

README.md

Replace pandas with numpy.testing

2020-05-23 08:40:17 -07:00

test_basic_regression.py

removes spurious empty line

2020-07-15 18:34:21 +01:00

test_hybrid36.py

De-lint tests.

2020-05-25 14:44:53 -07:00

test_run.py

fixes run's single method (#85 )

2020-07-17 11:18:07 -07:00

test_streamio.py

remove unecessary tmpdir

2020-07-15 19:34:33 +01:00

README.md

Testing PROPKA

These tests assume that PROPKA is installed as a module on your system the dependencies in ../requirements.txt are satisfied. If you are running in a virtual environment and want to make changes to your code, module installation accomplished by

pip install -e .

from the top level of the PROPKA source directory.

Once PROPKA is available as a module, the tests can be run by

python -m pytest tests

either in the top-level directory or tests subdirectory.