search

Matgenix / turbomoleio

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
https://matgenix.github.io/turbomoleio/
GNU General Public License v3.0
19 stars 9 forks source link

Bump pymatgen from 2024.7.18 to 2024.11.13 #65

Open dependabot[bot] opened 1 week ago

dependabot[bot] commented 1 week ago

Bumps pymatgen from 2024.7.18 to 2024.11.13.

Release notes

Sourced from pymatgen's releases.

v2024.11.13

  • CP2K fixes (@​janosh)
  • Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing (@​DanielYang59)
  • Revert breaking analysis.local_env default_op_params/cn_opt_params rename (@​DanielYang59)
  • Added new Flag for AutoOxiStateDecorationTransformation (@​jmmshn)
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • Improve element mismatch handling with POTCAR for Poscar.from_file/str (@​DanielYang59)
  • Preprocess Structure Reduction Before Bulk Match (@​lan496)
  • Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop (@​DanielYang59)

v2024.10.29

  • VaspDir has been renamed and moved to pymatgen.io.common.PMGDir for more general support of all IO classes. Note that this is a backwards incompatible change. It should not affect many users since VaspDir was introduced only in the last one week.
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • VaspDoc.get_incar_tags: Use Mediawiki API (@​yantar92)
  • Fix comment pass in Kpoints constructors (@​DanielYang59)

v2024.10.27

  • Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

  • VaspDir now supports nest directories. Also, supports non-object string returns.
  • Bug fix for parsing of BSE vaspruns.xml.

v2024.10.22

  • New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
  • Fix gaussian input parser (@​sio-salt)
  • Fix: preserve site properties over cell transform (@​Lattay)
  • Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@​DanielYang59)
  • Fix: Preserve PBC info in AseAtomsAdaptor (@​jsukpark)
  • Migrate ext.COD from mysql to REST API (@​DanielYang59)
  • Fix: Parsing bugs in io.pwscf.PWInput (@​jsukpark)
  • Fix arg passing in inverse property of SymmOp (@​DanielYang59)
  • Add support for use_structure_charge keyword in FHI-aims input generator (@​ansobolev)
  • Fix: savefig in pmg.cli.plot (@​DanielYang59)
  • Fix: Volumetric data and XDATCAR parsing for monatomic structures (@​esoteric-ephemera)
  • Support to aims format from Structure instance (@​ansobolev)
  • Fix: Bugfix for Ion CO2(aq) reduced formula (@​rkingsbury)
  • Replace deprecated ExpCellFilter with FrechetCellFilter (@​ab5424)

v2024.10.3

v2024.9.17.1

  • Emergency release No. 2 to fix yet another regression in chempot diagram. (Thanks @​yang-ruoxi for fixing.)

... (truncated)

Changelog

Sourced from pymatgen's changelog.

2024.11.13

  • CP2K fixes (@​janosh)
  • Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing (@​DanielYang59)
  • Revert breaking analysis.local_env default_op_params/cn_opt_params rename (@​DanielYang59)
  • Added new Flag for AutoOxiStateDecorationTransformation (@​jmmshn)
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • Improve element mismatch handling with POTCAR for Poscar.from_file/str (@​DanielYang59)
  • Preprocess Structure Reduction Before Bulk Match (@​lan496)
  • Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop (@​DanielYang59)

2024.10.29

  • VaspDir has been renamed and moved to pymatgen.io.common.PMGDir for more general support of all IO classes. Note that this is a backwards incompatible change. It should not affect many users since VaspDir was introduced only in the last one week.
  • Fixed execution of packmol in relative path. (@​davidwaroquiers)
  • VaspDoc.get_incar_tags: Use Mediawiki API (@​yantar92)
  • Fix comment pass in Kpoints constructors (@​DanielYang59)

v2024.10.27

  • Bug fix for parsing of dielectric calculations from vasprun.xml.

v2024.10.25

  • VaspDir now supports nested directories. Also, supports returning strings where a parser is not defined.
  • Bug fix for parsing of BSE vaspruns.xml.

v2024.10.21

  • New pyamtgen.io.vasp.VaspDir class for easy navigation of VASP directories as pymatgen objects.
  • Fix gaussian input parser (@​sio-salt)
  • Fix: preserve site properties over cell transform (@​Lattay)
  • Make Incar keys case insensitive, fix init Incar from dict val processing for str/float/int (@​DanielYang59)
  • Fix: Preserve PBC info in AseAtomsAdaptor (@​jsukpark)
  • Migrate ext.COD from mysql to REST API (@​DanielYang59)
  • Fix: Parsing bugs in io.pwscf.PWInput (@​jsukpark)
  • Fix arg passing in inverse property of SymmOp (@​DanielYang59)
  • Add support for use_structure_charge keyword in FHI-aims input generator (@​ansobolev)
  • Fix: savefig in pmg.cli.plot (@​DanielYang59)
  • Fix: Volumetric data and XDATCAR parsing for monatomic structures (@​esoteric-ephemera)
  • Support to aims format from Structure instance (@​ansobolev)
  • Fix: Bugfix for Ion CO2(aq) reduced formula (@​rkingsbury)
  • Replace deprecated ExpCellFilter with FrechetCellFilter (@​ab5424)

v2024.10.3

... (truncated)

Commits
  • aab23ff Update docs
  • 910e037 Merge branch 'master' of github.com:materialsproject/pymatgen
  • 05fcb53 Update changelog.
  • 5049409 Revert breaking analysis.local_env default_op_params/cn_opt_params rename...
  • 08dc6eb is_subgroup() modifications in SpaceGroup and PointGroup (#3941)
  • 704c9c9 Use binary distribution (wheels) to install pymatgen in test suite (#4073)
  • 179cdeb bump monty to use the monty.json import speedup patch, add import time re...
  • 65f52ea Add min "thickness" check in CifParser to filter invalid structure which le...
  • 40100e9 Improve element mismatch handling with POTCAR for Poscar.from_file/str (#4143)
  • cc63b81 Replace hard-coded np.allclose/isclose and math.isclose (for complex expr...
  • Additional commits viewable in compare view


Dependabot compatibility score

You can trigger a rebase of this PR by commenting @dependabot rebase.

Dependabot commands and options
You can trigger Dependabot actions by commenting on this PR: - `@dependabot rebase` will rebase this PR - `@dependabot recreate` will recreate this PR, overwriting any edits that have been made to it - `@dependabot merge` will merge this PR after your CI passes on it - `@dependabot squash and merge` will squash and merge this PR after your CI passes on it - `@dependabot cancel merge` will cancel a previously requested merge and block automerging - `@dependabot reopen` will reopen this PR if it is closed - `@dependabot close` will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually - `@dependabot show ignore conditions` will show all of the ignore conditions of the specified dependency - `@dependabot ignore this major version` will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself) - `@dependabot ignore this minor version` will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself) - `@dependabot ignore this dependency` will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself)
dependabot[bot] commented 1 week ago

The following labels could not be found: dependency_updates.