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Pull requests: materialsproject/pymatgen

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Pull requests list

Correct method get_projection_on_elements docstring under Procar class
#3945 opened Jul 22, 2024 by DanielYang59 Loading…
Element/Species: order full_electron_structure by energy
#3944 opened Jul 21, 2024 by rkingsbury Loading…
Fix Ion formula parsing bug; add more special formulas
#3942 opened Jul 20, 2024 by rkingsbury Loading…
2
is_subgroup() modifications in SpaceGroup and PointGroup
#3941 opened Jul 19, 2024 by kaueltzen Loading…
1
2
Extend CubicSupercell transformation to also be able to look for orthorhombic cells
#3938 opened Jul 19, 2024 by JaGeo Loading…
22
Adding Abinit magmoms from netCDF files to Structure.site_properties
#3936 opened Jul 18, 2024 by gbrunin Loading…
1
Raise DeprecationWarning as errors
#3935 opened Jul 18, 2024 by DanielYang59 • Draft
1 task
Parallel Joblib Process Entries
#3933 opened Jul 17, 2024 by CompRhys Loading…
3 of 4 tasks
Fix d2k function
#3932 opened Jul 17, 2024 by tpurcell90 Loading…
4 tasks done
Bugfix: io.pwscf.PWInput.from_str()
#3931 opened Jul 17, 2024 by jsukpark Loading…
1
Replace expired BoltzTraP link
#3929 opened Jul 17, 2024 by DanielYang59 Loading…
1
fixing lll_reduce for slab generation and making the termination identification process for interface generation more robust.
#3927 opened Jul 17, 2024 by jinlhr542 Loading…
9
Add multiwfn QTAIM parsing capabilities
#3926 opened Jul 16, 2024 by espottesmith Loading…
4 tasks done
2
[WIP] Add new MP input sets
#3916 opened Jul 10, 2024 by esoteric-ephemera Loading…
2
Fix chemical system method for different oxidation states
#3915 opened Jul 10, 2024 by danielzuegner Loading…
4 tasks done
1
Add HSE-specific vdW parameters to MPHSERelaxSet
#3914 opened Jul 7, 2024 by hongyi-zhao Loading…
6
Support PBE_64 functional in MPScanRelaxSet.
#3911 opened Jul 6, 2024 by hongyi-zhao Loading…
2
Add VASP setting for the dftd4 vdW functional.
#3899 opened Jun 26, 2024 by hongyi-zhao Loading…
3
build against NPY2
#3894 opened Jun 25, 2024 by njzjz • Draft
4 tasks
1
Enable Ruff rule family "N" and "S"
#3892 opened Jun 23, 2024 by DanielYang59 • Draft
1 task
10
Add SOC & multiple PROCAR parsing functionalities
#3890 opened Jun 22, 2024 by kavanase Loading…
4
Improve type annotations for io.lobster.{lobsterenv/outputs}
#3887 opened Jun 19, 2024 by DanielYang59 • Draft
2 tasks
12
Numpy 2.0 support
#3885 opened Jun 17, 2024 by shyuep • Draft
1
Improve types for electronic_structure.{core/dos}
#3880 opened Jun 16, 2024 by DanielYang59 • Draft
1 task
4
Update FermiDos.get_doping() to be more robust
#3879 opened Jun 15, 2024 by kavanase Loading…
4
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