Improve testing of GROMACS import #1118
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
mattwthompson
force-pushed
the
more-gromacs-import-tests
branch
from
92e6e3a to
29acdc0
Compare
|
This could be ramped up a bit by running each of these tests as monolithic vs ITP structure |
3 tasks
mattwthompson
commented
Dec 9, 2024
Comment on lines
10
to
12
| def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False): | ||
| with temporary_cd(): | ||
| state.to_gromacs(prefix="state", decimal=8) |
There was a problem hiding this comment.
Suggested change
| def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False): | |
| with temporary_cd(): | |
| state.to_gromacs(prefix="state", decimal=8) | |
| @pytest.mark.parametrize("monolithic", [False, True]) | |
| def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False, monolithic): | |
| with temporary_cd(): | |
| state.to_gromacs(prefix="state", decimal=8, monolithic=monolithic) |
Intended change in #1120 after this is merged in
j-wags
approved these changes
Jan 14, 2025
| from openff.interchange.drivers import get_gromacs_energies | ||
|
|
||
|
|
||
| def gmx_monolithic_vs_itp(state: Interchange): | ||
| def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False): |
There was a problem hiding this comment.
(not blocking) My understanding of this method is that it just ensures that an error isn't raised when writing and then reading the system in GROMACS formats. It doesn't evaluate anything numerical or return the roundtripped system for further inspection. This was a little confusing to me, it might be good to update the method name or docstring to make that clear.
There was a problem hiding this comment.
Good find, I think that was incidentally removed in a merge
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
Checklist