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nomad-coe / electronic-parsers

Apache License 2.0
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Fix CP2K SinglePoint #141

Closed JosePizarro3 closed 11 months ago

JosePizarro3 commented 11 months ago

Hi @ladinesa ,

I wanted to fix the SinglePoint as well as adding the DOS parsing to CP2K, but the later is going to be much more involved. Thus I simply push now the fix, and then work in a separate branch on parsing the DOS.

Can you please review it?

JosePizarro3 commented 11 months ago

Thanks for the review. I am not sure what happened with the pipeline, some weird error messages when running pytest.

ladinesa commented 11 months ago

Thanks for the review. I am not sure what happened with the pipeline, some weird error messages when running pytest.

probably with the latest changes I made, but my test passed, I rerun your pipeline, I hope it passes, otherwise I will have to rollback

JosePizarro3 commented 11 months ago

Thanks for the review. I am not sure what happened with the pipeline, some weird error messages when running pytest.

probably with the latest changes I made, but my test passed, I rerun your pipeline, I hope it passes, otherwise I will have to rollback

It seems to be failing still with the same lengthy error on numpy.

ladinesa commented 11 months ago

Thanks for the review. I am not sure what happened with the pipeline, some weird error messages when running pytest.

probably with the latest changes I made, but my test passed, I rerun your pipeline, I hope it passes, otherwise I will have to rollback

It seems to be failing still with the same lengthy error on numpy.

I just run the test and it seems to be coming from

electronicparsers/cp2k/parser.py:1074: in parse_settings sec_program_information.m_set(sec_program_information.m_get_quantity_definition(f'xcp2k{key}'), val)

ValueError: Cannot find a proper definition for name x_cp2k_program_version

Please add this to cp2k metaifo def. I also removed the lengthy error in ams I will merge this to develop.

JosePizarro3 commented 11 months ago

Thanks for the review. I am not sure what happened with the pipeline, some weird error messages when running pytest.

probably with the latest changes I made, but my test passed, I rerun your pipeline, I hope it passes, otherwise I will have to rollback

It seems to be failing still with the same lengthy error on numpy.

I just run the test and it seems to be coming from

electronicparsers/cp2k/parser.py:1074: in parse_settings sec_program_information.m_set(sec_program_information.m_get_quantity_definition(f'xcp2k{key}'), val)

ValueError: Cannot find a proper definition for name x_cp2k_program_version

Please add this to cp2k metaifo def. I also removed the lengthy error in ams I will merge this to develop.

This is surprising. I only moved this part of the code.

Anyways, I will instead define a JSON type to parse all this info.

ladinesa commented 11 months ago

This is surprising. I only moved this part of the code.

We were using setattr before hence no check is made.

JosePizarro3 commented 11 months ago

This is surprising. I only moved this part of the code.

We were using setattr before hence no check is made.

I went on deciding fixing the set attr for single point quantities, and left out GeomOpt and MD, as it is more involved and I am not sure what to leave out and what to keep.

JosePizarro3 commented 11 months ago

Should I merge?