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pyiron / pyiron_potentialfit

Fitting machine learning interatomic potentials with pyiron
http://potentials.rub.de
BSD 3-Clause "New" or "Revised" License
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Atomixrex-xml-instead-of-poscar #61

Closed Leimeroth closed 7 months ago

Leimeroth commented 7 months ago

Sets target forces directly in structure XML instead of using modified POSCARs. This allows to use structures with arbitrary order of species. Requires https://gitlab.com/atomicrex/atomicrex/-/merge_requests/51 to work.

github-actions[bot] commented 7 months ago

Binder :point_left: Launch a binder notebook on branch _pyiron/pyironpotentialfit/atomixrex-xml-instead-of-poscar

coveralls commented 7 months ago

Pull Request Test Coverage Report for Build 8783549763

Details

Files with Coverage Reduction New Missed Lines %
atomicrex/structure_list.py 159 0.0%
<!-- Total: 159 -->
Totals Coverage Status
Change from base Build 8783536270: -0.02%
Covered Lines: 188
Relevant Lines: 5668
💛 - Coveralls
jan-janssen commented 7 months ago

Is this part of atomicrex=1.0.4 ?

Leimeroth commented 7 months ago

Is this part of atomicrex=1.0.4 ?

Yes

jan-janssen commented 7 months ago

Atomicrex 1.0.4 was just released on conda-forge, so I think it might make sense to track these dependencies in the repository as well.

Leimeroth commented 7 months ago

I think the codacy error is something general and not related to the changes in this PR.

2024-04-19 09:31:04.990Z  warn [ReportRules] Failed to upload coverage report /home/runner/work/pyiron_potentialfit/pyiron_potentialfit/coverage.xml: Error doing a post to https://api.codacy.com/2.0/gh/pyiron/pyiron_potentialfit/commit/c1f369ad3ab5077b9593eee78baa90611a9a5d7f/coverage/python: exhausted retries due to API Error: could not find repository.  - (ReportRules.scala:59)

Do you have an idea what causes it @jan-janssen ?

jan-janssen commented 7 months ago

Yes, I got the same error in https://github.com/pyiron/pyiron_potentialfit/pull/65

pmrv commented 7 months ago

Yes, codacy is not setup for this repository and I haven't figured out how to disable it for now. Can be ignored.

Leimeroth commented 7 months ago

I am not allowed to merge.

pmrv commented 7 months ago

I am not allowed to merge.

Sorry, I'm experimenting with the branch rules. In theory this should make you be able to merge this in atomicrex, but it doesn't seem to work.

pmrv commented 7 months ago

I am not allowed to merge.

Sorry, I'm experimenting with the branch rules. In theory this should make you be able to merge this in atomicrex, but it doesn't seem to work.

I think now it does. Try again later, otherwise I'll just merge it tonight.