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Improve types for electronic_structure.{core/dos} #3880

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2a55e45
add types for bandstructure
DanielYang59 Jun 10, 2024
6444064
Merge branch 'master' into type-elec-struct
DanielYang59 Jun 10, 2024
1cd0037
relocate magic methods to top
DanielYang59 Jun 10, 2024
79e8868
add some types
DanielYang59 Jun 10, 2024
d00912c
Merge branch 'type-elec-struct' of https://github.com/DanielYang59/py…
DanielYang59 Jun 10, 2024
8a4c4b5
fix type errors in bandstructure
DanielYang59 Jun 10, 2024
51ffc18
temp save
DanielYang59 Jun 11, 2024
0298442
Merge branch 'master' into type-elec-struct
DanielYang59 Jun 11, 2024
09d62ad
Merge branch 'master' into type-elec-struct
DanielYang59 Jun 12, 2024
0d0615c
first run of cohp, mypy errors to fix
DanielYang59 Jun 12, 2024
319dfa8
fix collection generation
DanielYang59 Jun 12, 2024
a29ef98
add type `SpinLike` and case tweaks
DanielYang59 Jun 12, 2024
d47008c
reduce repetition for `__str__` of `IcohpValue`
DanielYang59 Jun 12, 2024
0407f52
simplify condition
DanielYang59 Jun 12, 2024
3dd5d7c
reduce indentation level
DanielYang59 Jun 12, 2024
0e75e0d
clarify `translation`
DanielYang59 Jun 12, 2024
b7c03da
clarify `list_num` and other docstrings
DanielYang59 Jun 12, 2024
7732736
clarify `label` as str
DanielYang59 Jun 12, 2024
aaf9f29
more type and docstring improvements
DanielYang59 Jun 12, 2024
950eb10
fix unit test
DanielYang59 Jun 12, 2024
5a2ec9f
fix most mypy errors
DanielYang59 Jun 12, 2024
0afb7c2
fix remaining mypy errors
DanielYang59 Jun 12, 2024
5fcf236
add DEBUG tag
DanielYang59 Jun 12, 2024
796c379
reduce code repetition
DanielYang59 Jun 12, 2024
9551db2
Need Confirm: set `translation` as tuple
DanielYang59 Jun 12, 2024
c188030
pre-commit auto-fixes
pre-commit-ci[bot] Jun 12, 2024
e21c5ed
more type clarify
DanielYang59 Jun 12, 2024
3ae88d0
Merge branch 'master' into type-elec-struct
DanielYang59 Jun 13, 2024
5b81360
clarify `num` argument
DanielYang59 Jun 13, 2024
5f760df
clarify docstring of `bandstructure`
DanielYang59 Jun 13, 2024
e558ac7
more minor tweaks
DanielYang59 Jun 13, 2024
4c0bb04
clarify type of labels_dict
DanielYang59 Jun 13, 2024
8e25238
replace unnecessary single-item list extend with append
DanielYang59 Jun 13, 2024
00b7134
fix typo
DanielYang59 Jun 13, 2024
952e206
relocate magic method
DanielYang59 Jun 13, 2024
4ee908d
clarify type of `list_icohp`
DanielYang59 Jun 13, 2024
3aef211
remove unused type alias
DanielYang59 Jun 13, 2024
61379c1
revert undesired rename
DanielYang59 Jun 14, 2024
92e7df8
replace more single item extend with append
DanielYang59 Jun 14, 2024
c397e1c
simplify dict generation
DanielYang59 Jun 14, 2024
8cfaa33
fix downstream lobsterpy error
DanielYang59 Jun 14, 2024
4641d88
Merge branch 'master' into type-elec-struct
DanielYang59 Jun 15, 2024
60f9aa6
Merge branch 'master' into type-elec-struct
DanielYang59 Jun 15, 2024
b3bf3f9
first go of electronic_structure.core
DanielYang59 Jun 16, 2024
2c4bbb4
temp docstring/type clean up of electronic_structure.dos
DanielYang59 Jun 16, 2024
f70f6ed
first quick go of dos
DanielYang59 Jun 16, 2024
c76c17d
docstring tweaks
DanielYang59 Jun 16, 2024
a6fb740
rename `fingerprint` to `FingerPrint`, should not be breaking as its …
DanielYang59 Jun 16, 2024
88a0c6c
Merge branch 'master' into type-elec-struct-core-dos
shyuep Jun 16, 2024
06e2a01
fix type errors in core and vasp.outputs
DanielYang59 Jun 17, 2024
c77b04c
fix type errors in dos
DanielYang59 Jun 17, 2024
5303218
use Sequence to avoid list invariance issue
DanielYang59 Jun 17, 2024
023de7d
fix unit test
DanielYang59 Jun 17, 2024
452c1fd
fix another unit test
DanielYang59 Jun 17, 2024
6ffc8e7
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jun 17, 2024
3995e42
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jun 18, 2024
6e70e2b
NEED CONFIRM: use tuple to record matrix shape
DanielYang59 Jun 18, 2024
2843854
nest `get_transformation_matrix` inside method
DanielYang59 Jun 18, 2024
49c140d
docstring tweaks
DanielYang59 Jun 18, 2024
348e2c6
more format and docstring tweaks
DanielYang59 Jun 18, 2024
53bb45c
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jun 22, 2024
e74a909
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jun 26, 2024
544dda2
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jun 26, 2024
775ab4d
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 2, 2024
4ea7a2e
pre-commit auto-fixes
pre-commit-ci[bot] Jul 2, 2024
730b13e
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 3, 2024
6ec9c20
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 12, 2024
69e19c9
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 15, 2024
88dcdcc
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 17, 2024
4efdca1
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 18, 2024
49fb008
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 24, 2024
f3682c5
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 28, 2024
fc8b258
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Jul 31, 2024
d55887b
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Aug 3, 2024
31c87c4
pre-commit auto-fixes
pre-commit-ci[bot] Aug 3, 2024
b209338
Merge branch 'master' into type-elec-struct-core-dos
DanielYang59 Aug 3, 2024
48b6fd9
remove merge artifact
DanielYang59 Aug 3, 2024
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621 changes: 324 additions & 297 deletions pymatgen/electronic_structure/bandstructure.py

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15 changes: 7 additions & 8 deletions pymatgen/electronic_structure/boltztrap2.py
Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
"""BoltzTraP2 is a python software interpolating band structures and
computing materials properties from dft band structure using Boltzmann
semi-classical transport theory.
This module provides a pymatgen interface to BoltzTraP2.
"""This module provides a pymatgen interface to BoltzTraP2.
Some of the code is written following the examples provided in BoltzTraP2.

BoltzTraP2 has been developed by Georg Madsen, Jesús Carrete, Matthieu J. Verstraete.
BoltzTraP2 is a Python software interpolating band structures and
computing materials properties from dft band structure using Boltzmann
semi-classical transport theory, developed by Georg Madsen, Jesús Carrete,
Matthieu J. Verstraete.

https://gitlab.com/sousaw/BoltzTraP2
https://www.sciencedirect.com/science/article/pii/S0010465518301632
Expand All @@ -21,9 +21,8 @@
Computer Physics Communications, 175, 67-71

Todo:
- DONE: spin polarized bands
- read first derivative of the eigenvalues from vasprun.xml (mommat)
- handle magnetic moments (magmom)
- Read first derivative of the eigenvalues from vasprun.xml (mommat)
- Handle magnetic moments (MAGMOM)
"""

from __future__ import annotations
Expand Down
948 changes: 525 additions & 423 deletions pymatgen/electronic_structure/cohp.py

Large diffs are not rendered by default.

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