8000 Fix typo in writing nbfix in GROMACS topology files by mattwthompson · Pull Request #1021 · ParmEd/ParmEd · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

Fix typo in writing nbfix in GROMACS topology files #1021

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Merged
merged 3 commits into from
Nov 29, 2018
Merged

Fix typo in writing nbfix in GROMACS topology files #1021

merged 3 commits into from
Nov 29, 2018

Conversation

mattwthompson
Copy link
Contributor

Looks like I goofed #923

We're working on some systems and got epsilon values of 20 kJ/mol, oops

@mattwthompson mattwthompson changed the title Fix typo in writing nbfix Fix typo in writing nbfix in GROMACS topology files Nov 26, 2018
@swails
Copy link
Contributor
swails commented Nov 26, 2018

=]

@mattwthompson
Copy link
Contributor Author

Can't say I've seen this one before https://travis-ci.org/ParmEd/ParmEd/jobs/459943738#L2678

50 minutes is a new record for me

@hainm
Copy link
Contributor
hainm commented Nov 26, 2018

@swails may be split the very slow tests into multiple tests and run the tests in parallel.

@swails
Copy link
Contributor
swails commented Nov 28, 2018

Something was unusual in that run. Some of the longest tests took twice as long in that environment compared to other Travis runs.

This really shouldn't be taking anywhere near 50 minutes. The main issue with running tests in parallel is how test files are written. I didn't know about tempfile when I wrote the code that managed writing files as part of tests. What I came up with instead is not safe to run in parallel. If you ran the tests in parallel, many would fail as they trampled over each other in the filesystem.

Ideally I should switch to something based on tempfile, but that will take development time.

@mattwthompson
Copy link
Contributor Author

Anything else you'd like (in this scope of this bugfix)? @swails

@swails
Copy link
Contributor
swails commented Nov 28, 2018

Nope, this is the next Pr I’ll merge.

@swails swails merged commit f0fd152 into ParmEd:master Nov 29, 2018
@mattwthompson mattwthompson mentioned this pull request Jun 21, 2020
Closed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
3 participants
@mattwthompson @swails @hainm
0