GROMACS development

06/03/2017

02:00 PM GROMACS Bug #2148 (Feedback wanted): gmx solvate crashing or leaving gaps for hexagonal solvent box

The latter linked change should "fix" this by giving a fatal error for cases that gmx solvate does not support (and n...

05/29/2017

03:32 PM GROMACS Revision 44909a43: Avoid some incorrect behavior with gmx solvate

gmx solvate cannot replicate non-rectangular solvent boxes correctly
(there are several different places that assume ...

03:30 PM GROMACS Revision b15c09b2: Remove pbcutil <-> mdtypes cyclic dependency

This may not be the cleanest solution, but it separates the
responsibilities of having knowledge of t_state and t_inp...

05/23/2017

08:11 PM GROMACS Bug #2184 (Fix uploaded): make install-guide fails

05/11/2017

04:48 PM GROMACS Revision 2a57fccf: Generalize command-line test output file checking

Add a separate interface that gets passed a path to the temporary file
created by the program under test, instead of ...

07:09 AM Support Platforms Task #2161: update the way testing matrices are specified

I would suggest avoiding branching of the releng scripts; that likely leads to more extra maintenance than it is wort...

05/07/2017

10:08 AM GROMACS Task #2168: Design for multiple comparisons against same test reference data

Now, what is it that you want to test with this particular structure? That the CPU and GPU paths produce the same res...

04/23/2017

08:05 PM GROMACS Task #653 (Closed): Extend options module for use in the selection engine

04/17/2017

12:32 PM GROMACS Revision 7fc30699: Consistent approach for whole-program tests

All tests that essentially execute one command-line program as the test
are now using CommandLineTestBase, which make...

04/11/2017

06:36 PM GROMACS Revision 9d557948: Improve key-value tree gmx dump support

Add test coverage for basic option types with the functionality used by
gmx dump, and implement missing types. Move ...