| commit | 57b3bfe39ec1ceae6dfadd0593d82414b8a12443 | |
| author | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Sat, 22 Dec 2018 21:33:36 +0000 (22 22:33 +0100) | ||
| committer | Joe Jordan <e.jjordan12@gmail.com> | |
| Mon, 14 Jan 2019 07:08:54 +0000 (14 08:08 +0100) | ||
| tree | d8aeeadb98d1758492c5f82c0e1b2a56910c92e2 | treesnapshot (tar.gz zip) |
| parent | 7a1945d8759439beb52e9f8572f28e0642fea377 | commitdiff |
MSD tests for the -mol option.
Had to free some memory as well to make tests pass.
Added basic code for running grompp.
Renamed spc5 files in simulationdatabase that are used
in src/programs/mdrun/tests to tip3p5 since they were
in fact using tip3p and in this manner a conflict with
the gmx_msd tests is avoided.
TODO: re-use the grompp code in moduletest.cpp
from src/programs/mdrun/tests
Part of #2815
Change-Id: I5d5d33f431f1d3089ebaef54b6388348d47ce6e2
Had to free some memory as well to make tests pass.
Added basic code for running grompp.
Renamed spc5 files in simulationdatabase that are used
in src/programs/mdrun/tests to tip3p5 since they were
in fact using tip3p and in this manner a conflict with
the gmx_msd tests is avoided.
TODO: re-use the grompp code in moduletest.cpp
from src/programs/mdrun/tests
Part of #2815
Change-Id: I5d5d33f431f1d3089ebaef54b6388348d47ce6e2
18 files changed: