pymatgen

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Argument `check_occu` is not working as intended (in `_get_structure` and `parse_structures`)

5

### Python version 3.11.8 ### Pymatgen version 2024.2.8 ### Operating system version _No response_ ### Current behavior Hi all, I was trying to deal with a crystal structure (in .cif...

KunhuanLiu

### Feature Requested Implement sanity checks for inputs to the MPRester functions in pymatgen ### Proposed Solution MP is getting non-sensical requests such as `/materials/summary/?_fields=material_id&formula=Emission+Factor&_limit=1000` from user agent `pymatgen/2023.7.17 (Python/3.8.12...

tschaume

## Bug in `core.composition` comparison Open this in case it got forgotten. As found out by @janosh in https://github.com/materialsproject/pymatgen/pull/3792#discussion_r1584003750, there is an obvious bug with `Composition` comparison where `True` is...

DanielYang59

Add `strict_anions` option to `MaterialsProject2020Compatibility`

6

## Issue This PR relates to the `MaterialsProject2020Compatibility` scheme, and cases in which structures might be heavily over-stabilized in error, leading to unrealistic structures potentially being placed on the convex...

mkhorton

Install some optional dependencies in CI

2

## Summary - Install some optional dependencies in CI, to fix #3684. - Fix patch for `bader_caller` (setting `PATH` to empty is easier than changing the `patch` location, and serves...

DanielYang59

## `datetime.datetime.utcnow()` deprecated See discussion in https://github.com/materialsproject/pymatgen/pull/3705#discussion_r1537225117, `datetime.datetime.utcnow()` is marked as deprecated and might be [removed after Python 3.12](https://discuss.python.org/t/deprecating-utcnow-and-utcfromtimestamp/26221/15). The same issue has been reported to `monty` as well: https://github.com/materialsvirtuallab/monty/issues/275....

DanielYang59

bugfix: chargemol runtime directory and `os.path.exists` fix

2

## Summary - Improve path logic - Allow Chargemol to run in different directory (previously the code has implemented but is not working) - Fix `os.path.isfile` bug. Change it into...

chiang-yuan

import `monty.json` slowing down core import

4

### Summary - `from monty.json import xxx` significantly slowly down core modules, as `torch` is eagerly imported - [ ] Might need to look into other commonly used modules For...

DanielYang59

Periodic boundary condition is not considered in the interpolator of VolumetricData

1

### Python version Python 3.11.4 ### Pymatgen version pymatgen 2024.3.1 ### Operating system version Windows 10 ### Current behavior When I use the interpolation method implemented in pymatgen.io.common.VolumetricData, it is...

goodwilling

Add a CI run that only tests non-optional deps (optimistically)

2

New version of #3646. This PR adds a separate test suite run for the case that only mandatory dependencies have been installed (directly via `pip install -e .[dev]`), attempting to...

ml-evs