Feature #2034
Task #1587: improve the configurability of regression tests
Unit tests for bonded forces
Description
As part of moving away from tedious testing of forces using regression tests (or as a complement to it) it would be good to have unit tests for bonded forces. They can be built up in part, say one function at a time to have not too much code to check.
Related issues
Associated revisions
Added low-level tests for improper dihedrals.
Also first try at implementing tests of the free
energy calculations.
Part of #2034
Change-Id: Ie8f244059fcf914d860f57e5f66dc76997904638
History
#1 Updated by Erik Lindahl over 3 years ago
- Tracker changed from Bug to Feature
Changed to new feature, since it's not a bug.
#2 Updated by Mark Abraham over 3 years ago
- Parent task set to #1587
- Difficulty hard added
- Difficulty deleted (
simple)
Indeed. I have some WIP lying around somewhere, if/when I get time to code again.
#3 Updated by Gerrit Code Review Bot about 3 years ago
Gerrit received a related patchset '1' for Issue #2034.
Uploader: David van der Spoel (davidvanderspoel@gmail.com)
Change-Id: I53835ff6fea98e8163505126d347150b64262770
Gerrit URL: https://gerrit.gromacs.org/6123
#4 Updated by Mark Abraham over 2 years ago
- Target version changed from 2018 to 2019
#5 Updated by Mark Abraham about 1 year ago
- Target version changed from 2019 to future
#6 Updated by Mark Abraham 11 months ago
- Related to Task #2795: Incorporate regressiontests into core gromacs added
#7 Updated by Gerrit Code Review Bot 11 months ago
Gerrit received a related patchset '1' for Issue #2034.
Uploader: David van der Spoel (spoel@xray.bmc.uu.se)
Change-Id: gromacs~master~Ie8f244059fcf914d860f57e5f66dc76997904638
Gerrit URL: https://gerrit.gromacs.org/8913
#8 Updated by Szilárd Páll 11 months ago
- Related to Task #2686: add tests for gpu bonded interactions added
#9 Updated by Szilárd Páll 5 months ago
We've had a nightly test breakage since February, can you please look into this:
http://jenkins.gromacs.org/job/Matrix_Nightly_master/661/
#10 Updated by David van der Spoel 5 months ago
Is that on the GPU only? Works in single and double on a CPU for me.
#11 Updated by Szilárd Páll 5 months ago
No these are CPU-only runs, the linked failing test's configuration is "icc-19 mpi release simd=avx2_256 no-hwloc host=bs_nix1310".
Added first tests of bonded force functions.
Tests for bond_angle and dih_angle functions.
Some tests for bondeds, angles and dihedrals.
Part of #2034
Change-Id: I53835ff6fea98e8163505126d347150b64262770