Extend CubicSupercell transformation to also be able to look for orthorhombic cells

[JaGeo]

Summary

Added code to also allow to search for orthorhombic supercells. Here, I also introduce the option to check for a maximum_length of the cells

@QuantumChemist will now take over and write the tests for this class and fix the linting etc. :)

[QuantumChemist]

The failing linting does not stem from our changes.

[JaGeo]

Once the other tests pass, this is ready for review

[JaGeo]

@shyuep @mkhorton @janosh this pull request is ready for review. The linting issues show up in different parts of the code.

[DanielYang59]

There are many mysteries in the world of linters, including why they jump up on untouched parts of the code out of the blue 🤣 .

I tried to push a PR to your branch but for some reason your branch wouldn't show up?

src/pymatgen/analysis/local_env.py:3051:32:

- if (m != j) and (m != k) and (not flag_xaxis):
+ if m not in {j, k} and (not flag_xaxis):

src/pymatgen/io/aims/parsers.py:333:12:

- if (line_start == LINE_NOT_FOUND) or (line_end == LINE_NOT_FOUND) or (line_end - line_start != n_kpts):
+ if LINE_NOT_FOUND in {line_start, line_end} or (line_end - line_start != n_kpts):

src/pymatgen/io/vasp/outputs.py:1707:25:

- if (
-                        tag == "eigenvalues_kpoints_opt"
-                        or tag == "projected_kpoints_opt"
-                        or (tag == "dos" and elem.attrib.get("comment") == "kpoints_opt")
-                    ):
+ if tag in {"eigenvalues_kpoints_opt", "projected_kpoints_opt"} or (
+                        tag == "dos" and elem.attrib.get("comment") == "kpoints_opt"
+                    ):

[JaGeo]

@DanielYang59 can you try again? You should now be allowed to do this

[DanielYang59]

Beautiful! Thanks for granting the access. Actually I was not looking for writing access to your fork, but to open a PR where your fork is the base repo, but I cannot find yours as the target repo for some reason.

[JaGeo]

@DanielYang59 i am very confused. You mean this branch https://github.com/JaGeo/pymatgen/tree/orthorhombic_supercell ?

[DanielYang59]

Sorry for the confusion. For some reason I can see your fork now (wasn't showing up before):

Everything is working fine now! Thanks!

[JaGeo]

@DanielYang59 thank you 😀.

I hope someone will then merge our backward compatible code soon!

[DanielYang59]

No problem!

[QuantumChemist]

Beautiful! Thanks for granting the access. Actually I was not looking for writing access to your fork, but to open a PR where your fork is the base repo, but I cannot find yours as the target repo for some reason.

I had the same problem yesterday btw. I worked around it by starting the PR in the JaGeo repo. But good everything worked in the end.

[shyuep]

Merged. Sometimes lint errors come up on other parts due to update of the linting software versions.

[JaGeo]

Thank you @shyuep