Added check_simulation_cell in utils

[JosePizarro3]

@JFRudzinski @ladinesa I added this utils function to check if a simulation cell is the same. "Same" here means that I check the positions in the lattice + the chemical symbol to be the same in each position. I am sure this can be extended, but for now, I need this when resolving workflows.

@ladinesa would you mind taking a quick look? I am pretty sure the check of the positions can be optimized, but I was lazy + ChatGPT is suggesting the wrong stuff (basically using numpy functions with some args that cannot be passed...).

[JosePizarro3]

Hi, so I checked ASE and the only option I saw is to directly check the positions and chemical symbols by using the functions get_positions and get_chemical_symbols. But this would only work for AtomicCell; our Cell is a more abstract object than Atoms, but it is more correct in our situation imo (we are considering the lattice to be an abstraction to the material, which is what is formally correct).

Do you mind doing a final swap and telling me if something is off?

[coveralls]

Pull Request Test Coverage Report for Build 10917079315

Details

• 41 of 43 (95.35%) changed or added relevant lines in 3 files are covered.
• No unchanged relevant lines lost coverage.
• Overall coverage increased (+0.3%) to 80.308%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
src/nomad_simulations/schema_packages/model_system.py	38	39	97.44%
src/nomad_simulations/schema_packages/utils/utils.py	2	3	66.67%

Totals
Change from base Build 10811203881:	0.3%
Covered Lines:	2031
Relevant Lines:	2529

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💛 - Coveralls

[ladinesa]

Hi, so I checked ASE and the only option I saw is to directly check the positions and chemical symbols by using the functions get_positions and get_chemical_symbols. But this would only work for AtomicCell; our Cell is a more abstract object than Atoms, but it is more correct in our situation imo (we are considering the lattice to be an abstraction to the material, which is what is formally correct).

Do you mind doing a final swap and telling me if something is off?

Looks good but I thought you would implement __eq__ for Cell? Also I would really use typing checking instead of checking for m_def.name, use local import to rid of cyclic de.

[JosePizarro3]

Looks good but I thought you would implement __eq__ for Cell? Also I would really use typing checking instead of checking for m_def.name, use local import to rid of cyclic de.

Ah true, sorry I didn't understand this part before. I can implement that and it makes all the sense.

[JosePizarro3]

Much better now. What do you think?

[ladinesa]

Much better now. What do you think?

indeed just a couple more suggestions.

[JosePizarro3]

Done! Many thanks for the help 🙂