1 Release published by 1 person

• v2024.11.13

  published Nov 13, 2024

17 Pull requests merged by 6 people

• Clean up CONTRIBUTING.md docs and change _is_named_isotope getattr default value

  #4174 merged Nov 15, 2024

• Revert breaking analysis.local_env default_op_params/cn_opt_params rename

  #4151 merged Nov 13, 2024

• is_subgroup() modifications in SpaceGroup and PointGroup

  #3941 merged Nov 13, 2024

• Use binary distribution (wheels) to install pymatgen in test suite

  #4073 merged Nov 13, 2024

• bump monty to use the monty.json import speedup patch, add import time regression test, lazy load some rarely used but costly modules

  #4128 merged Nov 13, 2024

• Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop

  #4133 merged Nov 13, 2024

• Improve element mismatch handling with POTCAR for Poscar.from_file/str

  #4143 merged Nov 13, 2024

• Replace hard-coded np.allclose/isclose and math.isclose (for complex expression)

  #4164 merged Nov 13, 2024

• CP2K fixes

  #4169 merged Nov 13, 2024

• Read INCAR SYSTEM as is, check_params use proc_val

  #4136 merged Nov 12, 2024

• Added new Flag for AutoOxiStateDecorationTransformation

  #4150 merged Nov 12, 2024

• Preprocess Structure Reduction Before Bulk Match

  #4137 merged Nov 12, 2024

• Show FutureWarning and DeprecationWarning for pytest

  #4138 merged Nov 12, 2024

• pre-commit autoupdate

  #4153 merged Nov 12, 2024

• Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing

  #4154 merged Nov 12, 2024

• Clarify util.string.formula_double_format return type, fix using int to round to nearest int

  #4163 merged Nov 12, 2024

• matplotlib test use non-interactive agg backend

  #4168 merged Nov 12, 2024

7 Pull requests opened by 5 people

• Avoid using full equality (`==`) to compare float, avoid `assert_array_equal` compare float array

  #4159 opened Nov 9, 2024

• Clean up `io.vasp.outputs.Outcar` docstring

  #4160 opened Nov 9, 2024

• Fix: BSPlotterProjected._Orbitals_SumOrbitals() method

  #4167 opened Nov 12, 2024

• CP2K allow specifying default initial element magmoms

  #4170 opened Nov 14, 2024

• Cleanup `codespell` ignore patterns

  #4175 opened Nov 15, 2024

• Change XAS behavior under negative frequencies

  #4176 opened Nov 15, 2024

• Modify FHI-aims inputs to not use species string

  #4177 opened Nov 15, 2024

5 Issues closed by 1 person

• Group-subgroup relationship bugs in `SpaceGroup` and `PointGroup` class

  #3937 closed Nov 13, 2024

• import `monty.json` slowing down core import

  #3793 closed Nov 13, 2024

• Poscar.from_file throws a cryptic error for VASP5-like POSCARs when POTCAR does not contain all the present elements

  #4140 closed Nov 13, 2024

• Vampire_interface (pymatgen/analysis/magnetism/heisenberg.py:323:)

  #4112 closed Nov 12, 2024

• assimilate method in SimpleVaspToComputedEntryDrone is not raising ValueError

  #4132 closed Nov 12, 2024

6 Issues opened by 4 people

• What's the correct way to use the `MAGMOM`'s value when using MP API data?

  #4173 opened Nov 15, 2024

• 10 tests error out because they fail to find some files

  #4172 opened Nov 14, 2024

• [BUG] Incorrect usage of `np.all() > tol` for element-wise value comparison

  #4166 opened Nov 11, 2024

• [BUG] Missing `()` in `electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme.is_isotropic`

  #4165 opened Nov 11, 2024

• A few functions use unrounded `float` as `dict` keys

  #4162 opened Nov 10, 2024

• coordination_geometry int64 indices breaks on 32-bit systems

  #4161 opened Nov 9, 2024

9 Unresolved conversations

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• JDFTx IO module

  #4078 commented on Nov 15, 2024 • 13 new comments

• tests use equality to compare floating point numbers

  #4158 commented on Nov 9, 2024 • 0 new comments

• analysis/adsorption.py add_adsorbate is not working

  #2493 commented on Nov 9, 2024 • 0 new comments

• Support parsing of NBANDS from a VASP OUTCAR file

  #3843 commented on Nov 9, 2024 • 0 new comments

• Add F* diagram generator to pymatgen

  #3277 commented on Nov 13, 2024 • 0 new comments

• Revert to `pytorch` installation with `uv` in CI

  #3826 commented on Nov 14, 2024 • 0 new comments

• Remove explicit declare of package-data

  #4018 commented on Nov 15, 2024 • 0 new comments

• Fix branch directory check in `io.vasp.outputs.get_band_structure_from_vasp_multiple_branches`

  #4061 commented on Nov 14, 2024 • 0 new comments

• Test `monty` fix for `reverse_readline`

  #4068 commented on Nov 13, 2024 • 0 new comments