Fix AbinitTimerParseError import

[mbercx]

Fixes #262

In the following breaking change in pymatgen:

materialsproject/pymatgen@5b88fc1

The AbinitTimerParserError class was renamed to AbinitTimerParseError. Although the code has already been updated for this change, in some environments installing pymatgen>=2023.7.11 will lead to dependency conflicts. Here we adapt the import to be dependent on the installed version of pymatgen at runtime.

[mbercx]

@gmatteo I noticed that the pymatgen version specifier in the setup.py is still set to >=2022.0.14:

abipy/setup.py

Line 158 in f1bb3ec

"pymatgen>=2022.0.14",

which allowed me to install it in my AiiDA common workflows environment, but according to the CHANGELOG the version should be pinned to 2023.7.17? I'm not sure that there are other reasons than the import above, but if not it might perhaps be better to be a bit more flexible?

PS: Just noticed the linting issues, will take care of that asap.

[mbercx]

PS: Just noticed the linting issues, will take care of that asap.

Ah, it seems that this isn't only due to my changes. ^^

[gmatteo]

@gmatteo I noticed that the pymatgen version specifier in the setup.py is still set to >=2022.0.14:

abipy/setup.py

Line 158 in f1bb3ec

"pymatgen>=2022.0.14",

which allowed me to install it in my AiiDA common workflows environment, but according to the CHANGELOG the version should be pinned to 2023.7.17? I'm not sure that there are other reasons than the import above, but if not it might perhaps be better to be a bit more flexible?

Hi @mbercx
There's indeed an inconsistency between the pymatgen version specified in requirements.txt and the one in setup.py.
The problem is that pymatgen is breaking backward compatibility very frequently and it's difficult to maintain abipy in synch with the new versions. Not all the python modules of Abipyt are covered by integration tests. There's are indeed ab-initio workflows requiring a rather complex interplay among abipy/abinit and pymatgen and these workflows require pymatgen>=2023.7.17. What it the minimum pymatgen version required by aiida-common-workflows?

[mbercx]

What it the minimum pymatgen version required by aiida-common-workflows?

aiida-common-workflows currently specifies pymatgen>=2022.1.20 (see here), but some of the dependencies (including aiida-core[atomic_tools]) also have their own pymatgen dependencies. Looking at the output of pip-compile:

pymatgen==2022.2.1
    # via
    #   abipy
    #   aiida-abinit
    #   aiida-common-workflows (pyproject.toml)
    #   aiida-core
    #   aiida-gaussian
    #   aiida-vasp

We can see the list of packages that restrict the pymatgen version and what the result is. Then looked at the (trimmed down) output of:

$ for package in abipy aiida-abinit aiida-core aiida-gaussian aiida-vasp; do echo $package; pipdeptree -p $package| grep pymatgen; done
abipy
├── pymatgen [required: >=2022.0.14, installed: 2022.2.1]
aiida-abinit
│   ├── pymatgen [required: >=2022.0.14, installed: 2022.2.1]
└── pymatgen [required: >=2022.1.20, installed: 2022.2.1]
aiida-core
aiida-gaussian
└── pymatgen [required: >=2020.4, installed: 2022.2.1]
aiida-vasp
└── pymatgen [required: >=2019.7.2,<=2022.02.03,!=2019.9.7, installed: 2022.2.1]

We can see that it's aiida-vasp's upper limit that's restricting the version to 2022.2.1. So looking at the pymatgen release history we're pretty much limited to only three pymatgen versions at this point (2022.1.20, 2022.1.24 and 2022.2.1).

Is it possible to leave the pymatgen version setup.py as it is for now, merge this PR and do a release (maybe after I run our tests again versus your develop branch)?

[gmatteo]

Is it possible to leave the pymatgen version setup.py as it is for now, merge this PR and do a release (maybe after I run our tests again versus your develop branch)?

Ok, I'm gonna merge this PR. Let me know if my develop branch passes your CI tests as I'm already seeing new incompatibilities with pymatgen develop due to pydantic

[mbercx]

All good! Thanks @gmatteo

https://github.com/aiidateam/aiida-common-workflows/actions/runs/6012368057/job/16307593855?pr=314

[gmatteo]

Ok, I release version 0.9.6 then