bfb1c25

Added support for vaspwave.h5

Shibu778 Apr 18, 2024

239bafe

Bug fix in read_from_hdf5

Shibu778 Apr 18, 2024

cdb32a1

added tests for vaspwave.h5 reading

Shibu778 Apr 18, 2024

2c6432f

Merge branch 'materialsproject:master' into master

Shibu778 Apr 18, 2024

9799e1c

resolving conflict

Shibu778 Jul 31, 2024

787ee79

resolving conflict

Shibu778 Jul 31, 2024

04b244d

Merge branch 'master' of https://github.com/Shibu778/pymatgen

Shibu778 Jul 31, 2024

0f8b8fd

fix ruff DTZ003 (closes #3791)

janosh Aug 4, 2024

caddde5

pin matplotlib<3.9.1 as temp fix for windows CI

janosh Aug 4, 2024

e06afe9

fix double spaces in doc strings

janosh Aug 4, 2024

4a1522c

fix missing types in doc string args

janosh Aug 4, 2024

511c90f

fix StandardTransmuter.append_transformation promising list[bool] but…

janosh Aug 4, 2024

00a24e5

del accidental left-over debug code

janosh Aug 4, 2024

4ffec03

test_graph: add filename only to pdf list (#3972)

drew-parsons Aug 5, 2024

99f62d2

Bugfix: `io.pwscf.PWInput.from_str()` (#3931)

jsukpark Aug 6, 2024

7a01f3c

Install some optional dependencies in CI (#3786)

DanielYang59 Aug 6, 2024

252efa7

Fix d2k function (#3932)

tpurcell90 Aug 6, 2024

fce45f6

Add OPTIMADE adapter (#3876)

ml-evs Aug 7, 2024

81b802e

Split VASP input sets into submodules (#3865)

janosh Aug 7, 2024

c20cd62

rm src/pymatgen/io/vasp/sets.py

janosh Aug 7, 2024

fa8d596

Enable Ruff rule family "N" and "S" (#3892)

DanielYang59 Aug 7, 2024

a485c55

Check Inputs to Trajectory. (#3978)

CompRhys Aug 8, 2024

ce360f4

build against NPY2 (#3894)

njzjz Aug 8, 2024

61b02a5

change Trajectory._check_site_props: Assertion->ValueError

janosh Aug 8, 2024

a3b0ddb

Assign frame properties to molecule/structure when indexing trajector…

CompRhys Aug 8, 2024

0e90789

fix print in assert msg returning None, so empty msg

janosh Aug 8, 2024

dbc68be

Fix `mypy` errors on master branch (#3977)

DanielYang59 Aug 9, 2024

45b9fac

v2024.8.8

janosh Aug 9, 2024

123abac

make step_size for CubicSupercellTransformation.apply_transformation …

QuantumChemist Aug 9, 2024

b01f282

Revert "make step_size for CubicSupercellTransformation.apply_transfo…

JaGeo Aug 9, 2024

25f0a9c

Fix mypy errors for `io.cp2k` (#3984)

DanielYang59 Aug 9, 2024

eb392d3

Bump rexml from 3.2.8 to 3.3.3 in /docs (#3965)

dependabot[bot] Aug 9, 2024

289d281

Updating Ternary and Quaternary Plots (#3948)

JoshuaNgXY Aug 9, 2024

2adfe8f

Skip openff tests if openbabel is not present.

shyuep Aug 9, 2024

a277a54

Fix timeout error checking.

shyuep Aug 9, 2024

9703a1c

Bypass COD for Structure.from_id when COD is down.

shyuep Aug 9, 2024

aab9092

Add fdint install.

shyuep Aug 9, 2024

6db6111

Revert "Add fdint install."

shyuep Aug 9, 2024

f1eb364

Revert "Split VASP input sets into submodules (#3865)" (#3989)

shyuep Aug 9, 2024

636165b

Add back missing sets.py file.

shyuep Aug 9, 2024

d3526bc

Update changelog.

shyuep Aug 9, 2024

1ac6c68

Update docs

shyuep Aug 9, 2024

1bfd330

Update tasks.py formatting of desc.

shyuep Aug 9, 2024

b28c937

Ion: fix CO2- and I3- parsing errors; enhance tests (#3991)

rkingsbury Aug 11, 2024

cadcae4

Docstring tweaks for `io.vasp.inputs` and format tweaks for some othe…

DanielYang59 Aug 14, 2024

b7b7389

Formatting customization for `PWInput` (#4001)

jsukpark Aug 15, 2024

1a4c538

VaspInputSet.write_input: Improve error message (#3999)

yantar92 Aug 15, 2024

74befc8

Ruff fixes.

shyuep Aug 15, 2024

532281f

DOS Fingerprints enhancements (#3946)

naik-aakash Aug 16, 2024

545c20d

Fix failing ruff `PT001` on master (#4003)

DanielYang59 Aug 16, 2024

d9f5705

ruff fix RUF031: Avoid parentheses for tuples in subscripts.

janosh Aug 16, 2024

6427b55

ruff fix FURB142: set.add() in a for loop and a few ruff DOC502

janosh Aug 16, 2024

d618021

Support PBE_64 in user potcar functional.

shyuep Aug 19, 2024

7afb6c5

Merge branch 'master' of github.com:materialsproject/pymatgen

shyuep Aug 19, 2024

3fee7d5

Add test for OBE64

shyuep Aug 20, 2024

64d5890

Set kpoints in from_str method as integer in auto Gamma and Monkhorst…

DanielYang59 Aug 20, 2024

b684865

Drop Python 3.9 support (#4009)

DanielYang59 Aug 21, 2024

ea58ff8

Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxS…

hongyi-zhao Aug 21, 2024

6ca78b3

Use `strict=True` with `zip` to ensure length equality (#4011)

DanielYang59 Aug 22, 2024

016f9de

Fix ruff PD901 and prefer `sum` over `len`+`if` (#4012)

janosh Aug 22, 2024

76706f9

Bump rexml from 3.3.3 to 3.3.6 in /docs (#4013)

dependabot[bot] Aug 23, 2024

6f280a9

Add VASP setting for the dftd4 vdW functional and extend PBE_64 suppo…

hongyi-zhao Aug 24, 2024

41e4c69

Explicitly use `int64` in Numpy/cython code to avoid OS inconsistency…

DanielYang59 Aug 24, 2024

46d843c

Fix fixable `ruff` rules (#4015)

DanielYang59 Aug 28, 2024

df25dfa

Remove the skip mark for test_delta_func (#4014)

njzjz Aug 29, 2024

1f954af

Improve type annotations for `io.lobster.{lobsterenv/outputs}` (#3887)

DanielYang59 Aug 30, 2024

934013b

Replace HTTP URLs with HTTPS, avoid `from pytest import raises/mark` …

DanielYang59 Aug 30, 2024

0175ad2

Add SOC & multiple `PROCAR` parsing functionalities (#3890)

kavanase Aug 30, 2024

c5296b3

Update `FermiDos.get_doping()` to be more robust (#3879)

kavanase Aug 31, 2024

c06abf1

Fix `S101`, replace all `assert` in code base (except for tests) (#4017)

DanielYang59 Aug 31, 2024

40fce4f

Recover commented out code in tests and mark with `pytest.mark.skip` …

DanielYang59 Sep 2, 2024

edcd465

Fix missing `/src` in doc links to source code (#4032)

DanielYang59 Sep 3, 2024

ed52258

Add unit test for `io.vasp.help` (#4020)

DanielYang59 Sep 4, 2024

1404220

Fix `LNONCOLLINEAR` match in `Outcar` parser (#4034)

DanielYang59 Sep 4, 2024

5e208f4

Install optional boltztrap, vampire and openbabel in CI (#3985)

DanielYang59 Sep 6, 2024

2cbffd9

fix typo in docstring (#4039)

DanielYang59 Sep 6, 2024

54cdebc

Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows …

dependabot[bot] Sep 6, 2024

51ea7de

add LRU cache to structure matcher (#4036)

kbuma Sep 6, 2024

15dc137

breaking: pascal case PMG_VASP_PSP_DIR_Error (#4048)

janosh Sep 6, 2024

8657780

Fix in-place `VaspInput.incar` updates having no effect if `incar` is…

janosh Sep 7, 2024

05c2e99

Add modification to aims input to match atomate2 magnetic order scrip…

tpurcell90 Sep 7, 2024

149e115

fix typos in AimsSpeciesFile and AimsOutCalcChunk

janosh Sep 7, 2024

326beb9

Make AimsSpeciesFile a dataclass (#4054)

tpurcell90 Sep 8, 2024

13182c5

Avoid importing namespace package `pymatgen` directly (#4053)

DanielYang59 Sep 8, 2024

f6b4073

Fix `ruff` PLC0206 and PLR6104 (#4035)

janosh Sep 8, 2024

dc6a292

Fix typo in `Cp2kOutput.parse_hirshfeld` `add_site_property("hirshf[i…

janosh Sep 8, 2024

ed4de1d

Fix `apply_operation(fractional=True)` (#4057)

kavanase Sep 9, 2024

6012a68

v2024.9.10

janosh Sep 10, 2024

c469dd8

update docs/CHANGES.md with notes for v2024.9.10 and v2024.8.9

janosh Sep 10, 2024

48e7c98

fix cibuildwheel: No build identifiers selected: BuildSelector(build_…

janosh Sep 10, 2024

1ff1ba5

Use distinct names for artifacts (#4059)

ab5424 Sep 10, 2024

6bb2938

Fix `lll_reduce` for slab generation (#3927)

jinlhr542 Sep 11, 2024

7743ac7

(Not) Use `setup-uv` in CI tests workflow (#4063)

DanielYang59 Sep 13, 2024

60464fd

Fix all `ruff` DOC202 (#4067)

janosh Sep 13, 2024

ebfc7a0

improve and test PmgVaspPspDirError msg in PotcarSingle.from_symbol_a…

janosh Sep 15, 2024

96b3284

fix phase diagram break from 41e6d99 (#4070)

yang-ruoxi Sep 17, 2024

b373410

Updated changelog.

shyuep Sep 17, 2024

150f816

Update docs

shyuep Sep 17, 2024

d6204d9

fix chempot_diagram (#4072)

yang-ruoxi Sep 18, 2024

25efe6f

Update docs

shyuep Sep 18, 2024

67e65fd

Fix: fixed electronic step check with algo = exact and nelm = 1 (#4071)

yanghan234 Sep 18, 2024

ea7c339

Update addons.md (#4069)

AndySAnker Sep 18, 2024

e9ea813

Return `bool` instead of `np.bool_` (#4074)

jmmshn Sep 24, 2024

fa62ff4

SLME Bug Fixes (#4082)

kavanase Sep 27, 2024

d81568b

qchem.outputs.py change for FFOpt with Q-chem 6.1.1+ (#4087)

Jaebeom-P Oct 2, 2024

b4bc03d

Fix bug with species defaults (#4083)

tpurcell90 Oct 2, 2024

47b1b42

Fix usage of `strict=True` for `zip` in `cp2k.outputs` (#4084)

DanielYang59 Oct 2, 2024

4c76b58

Fix dict equality check with numpy array (#4086)

DanielYang59 Oct 2, 2024

862fa35

Install `BoltzTraP2` directly through `uv` (#4076)

DanielYang59 Oct 2, 2024

6000add

Update changelog. Update version.

shyuep Oct 3, 2024

557277e

Update docs

shyuep Oct 3, 2024

3e25f74

added ramannoodle external package to addons.md (#4094)

wolearyc Oct 4, 2024

ee9fb42

Fixing conflict

Shibu778 Oct 5, 2024

f9a784b

Merge branch 'master' into sync

Shibu778 Oct 5, 2024