biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: f034e66) | patch
Update gmxapi test fixtures.
authorM. Eric Irrgang <ericirrgang@gmail.com>
Wed, 26 Jun 2019 13:55:16 +0000 (16:55 +0300)
committerPaul Bauer <paul.bauer.q@gmail.com>
Tue, 2 Jul 2019 07:13:17 +0000 (09:13 +0200)
commit74ff313dbefaa4844424d921829552fe7508215f
tree1843787c0b5ea9ab4e9c751a0bae315718e93e07tree | snapshot
parentf034e66c5d50f3284f7ab6490174ea616579a528commit | diff
Update gmxapi test fixtures.

* Rename spc216 to spc_water_box to be more clear and correct. Actual
  solvent number depends on the results of 'solvate'.
* Improve error messaging (fix typo).
* Fix error in mdp parameter writing (surprised this didn't cause an
  error previously...)
* Make spc_water_box fixture and other facilities from unit tests
  available to integration tests.
* Use 2 instead of 1000 nsteps in test fixture TPR

Change-Id: I62eadeb5133d88ee11082755b1c33ae047d8f4dd
python_packaging/src/test/conftest.py diff | blob | history
python_packaging/test/conftest.py diff | blob | history
python_packaging/test/testdata.json [new file with mode: 0644] blob
Local GROMACS mirror with custom stuff