Commit Graph

6 Commits

Author SHA1 Message Date
Nathan Baker
9b59d924b2 Make PROPKA input file generation optional.
Fixes https://github.com/jensengroup/propka-3.1/issues/51.
2020-05-31 10:26:56 -07:00
Nathan Baker
84846aad8c Resolve cyclic import problem.
Fixes https://github.com/jensengroup/propka-3.1/issues/49

Moved I/O into higher level of of code; should make
issue https://github.com/jensengroup/propka-3.1/issues/51
easier to resolve
2020-05-30 12:01:30 -07:00
Nathan Baker
d30705d490 De-lint propka31.py. 2020-05-25 14:38:20 -07:00
Nathan Baker
ae7e8b6430 Replace optparse with argparse.
Optparse is deprecated.  Argparse will allow tighter integration with
PDB2PQR/APBS.
2020-05-12 13:13:28 -07:00
Oliver Beckstein
df9cbc04ec adjusted test script: all tests pass
* renamed scripts/propka.py to propka31.py so that it can be run
  without import issues
* ran the tests and no difference to the fixtures was detected
2013-07-25 11:57:01 -07:00
Oliver Beckstein
b928c18bab Re-packaged with setuptools for standard installation
* 'python setup.py install' will install
  - a package 'propka' (which contains everything that 'Source' contained
    in the original distribution)
  - an executable script 'propka31' (which is identical to the original
    'propka.py' script but it is automatically generated via the setuptools
    mechanism; it uses propka.run.main().
* 'pip install' will also work
* the README.md file was changed to reflect the alterations
* metadata in the setup.py file was added

NOTE: The licence is still unclear!
2013-07-25 11:14:44 -07:00