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7563a706cf00dd70f3f3b5d1de635dd5a6f92e66
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21 Commits

Author SHA1 Message Date
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
IAlibay
81e51c34bc remove unecessary tmpdir 2020-07-15 19:34:33 +01:00
IAlibay
c24f59b6d4 removes spurious empty line 2020-07-15 18:34:21 +01:00
IAlibay
dd7434fc37 remove unused import and fix error test 2020-07-15 18:26:26 +01:00
IAlibay
d70b1e6caa Removes unecessary tests 2020-07-15 18:05:34 +01:00
IAlibay
720a209440 streamlines read_molecule_file logic 2020-07-15 17:44:47 +01:00
IAlibay
4b0104cea9 stringio tests 2020-07-15 13:50:24 +01:00
IAlibay
0b57c63bbe close the file 2020-07-14 19:01:12 +01:00
IAlibay
24ea1ea835 Adds some basic file-like object tests 2020-07-14 18:55:47 +01:00
Nathan Baker
0e4f565c90 Remove version number from tests. 
Tests aren't version-dependent.
 2020-06-17 15:24:20 -07:00
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
87347a7d60 Modernize print statements with str.format() 2020-05-28 20:31:03 -07:00
Nathan Baker
36bea44a4d Clean up line breaks in tests. 
See https://github.com/jensengroup/propka-3.1/issues/43
 2020-05-25 20:35:54 -07:00
Nathan Baker
75cdf0ea04 De-lint tests. 2020-05-25 14:44:53 -07:00
Nathan Baker
95e132e520 De-lint hybrid36.py 2020-05-24 11:21:55 -07:00
Nathan Baker
73f0ce47af Replace pandas with numpy.testing 
Addresses https://github.com/jensengroup/propka-3.1/pull/36#discussion_r429104797
 2020-05-23 08:40:17 -07:00
Nathan Baker
1b0ad999b1 Remove unnecessary exception catching. 
Fixes https://github.com/jensengroup/propka-3.1/pull/36#discussion_r429063049
 2020-05-23 08:06:54 -07:00
Nathan Baker
2266e0a102 Consistent test naming. 
See https://github.com/jensengroup/propka-3.1/pull/36#discussion_r429099054
 2020-05-22 20:55:58 -07:00
Nathan Baker
f13d3d8121 PROPKA testing working with pytest. 2020-05-21 15:50:23 -07:00
Nathan Baker
393f5cee50 Rename "Tests" directory for consistency. 2020-05-21 10:39:08 -07:00