Fix magres and add atom labels

[JosePizarro3]

@ladinesa would you mind taking a look while I fix the test_magres.py?

I am still having issues in the front end, like I said privately. I tried setting up and generating the GUI artifacts, but it is not working. This is some example, and you can check under run.calculation.magnetic_shielding that there is no value or isotropic_value:

coesite.zip

[coveralls]

Pull Request Test Coverage Report for Build 8453121877

Details

• 24 of 30 (80.0%) changed or added relevant lines in 3 files are covered.
• No unchanged relevant lines lost coverage.
• Overall coverage decreased (-0.005%) to 92.946%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
electronicparsers/magres/parser.py	10	16	62.5%
<!--	Total:	24	30	80.0%	-->

Totals
Change from base Build 8263383509:	-0.005%
Covered Lines:	35628
Relevant Lines:	38332

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💛 - Coveralls

[ladinesa]

@ladinesa would you mind taking a look while I fix the test_magres.py?

I am still having issues in the front end, like I said privately. I tried setting up and generating the GUI artifacts, but it is not working. This is some example, and you can check under run.calculation.magnetic_shielding that there is no value or isotropic_value:

coesite.zip

ok i will have a look, this is on nomad develop?

[JosePizarro3]

@ladinesa would you mind taking a look while I fix the test_magres.py? I am still having issues in the front end, like I said privately. I tried setting up and generating the GUI artifacts, but it is not working. This is some example, and you can check under run.calculation.magnetic_shielding that there is no value or isotropic_value: coesite.zip

ok i will have a look, this is on nomad develop?

yeah, I used the latest develop (didn't change anything from any other repo)

[ladinesa]

@ladinesa would you mind taking a look while I fix the test_magres.py? I am still having issues in the front end, like I said privately. I tried setting up and generating the GUI artifacts, but it is not working. This is some example, and you can check under run.calculation.magnetic_shielding that there is no value or isotropic_value: coesite.zip

ok i will have a look, this is on nomad develop?

yeah, I used the latest develop (didn't change anything from any other repo)

the gui issue can be fixed by importing MagneticSusceptibility from runschema.calculation not from magres.py since you are already extending the section. In order for the addition to take effect you simply from to do from .metainfo.magres import m_package