Pw patch masses - Githubissues

Iximiel commented 1 year ago

Description

I Think I solved the problem with quantum espresso's pw don't communicating the correct masses of the atoms. I need the CI to test the patch

Target release

I may need to rebase these commit on 2.8 or older version, since the code change is very small

Type of contribution

[X] changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default modules

Copyright

[X] I agree to transfer the copyright of the code I have written to the PLUMED developers or to the author of the code I am modifying.

Tests

[ ] I added a new regtest or modified an existing regtest to validate my changes.
[ ] I verified that all regtests are passed successfully on GitHub Actions.

GiovanniBussi commented 1 year ago

Great! Yes I think it can be backported. Can you test it here?

I guess you should be able to do it by:

making a fork
in your fork, modify this line so as to install the modified plumed patch
modify the test, which currently has only two Si atoms, or better add a new test
open a PR there

Iximiel commented 1 year ago

The PR for the test is here, I also discovered that I have updated the patch for qe 6.2 and not the one for qe 7.0. Moreover I corrected a few Fortran errors that I wrote.

codecov-commenter commented 1 year ago

Codecov Report

Patch coverage has no change and project coverage change: -0.01 :warning:

Comparison is base (27e06a7) 85.12% compared to head (b5aaddd) 85.12%.

:exclamation: Current head b5aaddd differs from pull request most recent head c2e37ac. Consider uploading reports for the commit c2e37ac to get more accurate results

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Additional details and impacted files

```diff @@ Coverage Diff @@ ## master #962 +/- ## ========================================== - Coverage 85.12% 85.12% -0.01% ========================================== Files 600 600 Lines 55555 55555 ========================================== - Hits 47292 47291 -1 - Misses 8263 8264 +1 ``` [see 2 files with indirect coverage changes](https://app.codecov.io/gh/plumed/plumed2/pull/962/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=plumed)

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plumed / plumed2