Skip to content
Open
Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
125 commits
Select commit Hold shift + click to select a range
f15d5c4
Merge branch 'main' of https://github.com/leslie-zheng/matcalc
leslie-zheng Apr 17, 2025
ddbec3d
update_pheasy_phonon
leslie-zheng Apr 17, 2025
d21ee15
Update __init__.py
leslie-zheng Apr 17, 2025
b616bc8
pre-commit auto-fixes
pre-commit-ci[bot] Apr 17, 2025
03bdde2
Update _pheasy.py
leslie-zheng Apr 18, 2025
9a423fe
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
d7529d4
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
4fc744a
Update _pheasy.py
leslie-zheng Apr 18, 2025
4fb7dcb
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
781d9a5
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
320cdac
Update _pheasy.py
leslie-zheng Apr 18, 2025
43b3281
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
eb13d22
Update _pheasy.py
leslie-zheng Apr 18, 2025
783ddac
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
2c98483
Update _pheasy.py
leslie-zheng Apr 18, 2025
09cc4a6
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
74b8830
Update _pheasy.py
leslie-zheng Apr 18, 2025
0fb6cee
Update _pheasy.py
leslie-zheng Apr 18, 2025
453d42e
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
bb614ae
Update _pheasy.py
leslie-zheng Apr 18, 2025
b35dfeb
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
0b374aa
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
6dc8a46
Update _pheasy.py
leslie-zheng Apr 18, 2025
05983df
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
5789bd6
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
9d87a15
Update _pheasy.py
leslie-zheng Apr 18, 2025
a0c6a60
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
4b91142
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
5cbb709
Update _pheasy.py
leslie-zheng Apr 18, 2025
7faa962
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
8eea562
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
44addb5
Update _pheasy.py
leslie-zheng Apr 18, 2025
2fbd85d
Update pyproject.toml
rul048 Apr 18, 2025
c055bb8
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
0851f19
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
3a6e9db
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
62110e4
Create _fourphonon.py
leslie-zheng Apr 18, 2025
c92c74b
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
9376388
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
7ea1e91
Update _pheasy.py
leslie-zheng Apr 18, 2025
5d7fcb0
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
b62526f
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
518b556
Update _pheasy.py
leslie-zheng Apr 18, 2025
4e83101
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
a575caa
Update _pheasy.py
leslie-zheng Apr 18, 2025
45eb22b
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
fd75c48
perfect the pheasy branch
leslie-zheng Apr 18, 2025
e8db9c6
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
106f625
Update _pheasy.py
leslie-zheng Apr 18, 2025
026e471
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
b12bfd5
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
6466aa2
initial_one_working_on
leslie-zheng Apr 18, 2025
d1c7fcb
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
cee8c91
Update _fourphonon.py
leslie-zheng Apr 18, 2025
2b29dd3
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
9cd28d8
Update _fourphonon.py
leslie-zheng Apr 18, 2025
a36b008
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
061e343
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
ce4649c
Update __init__.py
leslie-zheng Apr 18, 2025
4e3c143
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 18, 2025
f224829
pre-commit auto-fixes
pre-commit-ci[bot] Apr 18, 2025
a5fa336
Update _fourphonon.py
leslie-zheng Apr 19, 2025
8e993e1
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
62390a8
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
fff809b
Update _fourphonon.py
leslie-zheng Apr 19, 2025
e76e18a
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
e9772c2
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
ea8d845
Update _fourphonon.py
leslie-zheng Apr 19, 2025
62ad2ac
Update _fourphonon.py
leslie-zheng Apr 19, 2025
6995e4e
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
5b97fb0
Update _fourphonon.py
leslie-zheng Apr 19, 2025
6235577
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
7acde1a
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
ab227b3
Update _fourphonon.py
leslie-zheng Apr 19, 2025
734276c
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
4103361
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
8f16666
Update _fourphonon.py
leslie-zheng Apr 19, 2025
ec2e2b3
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
b7347a9
Update _fourphonon.py
leslie-zheng Apr 19, 2025
bf024ea
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
73587be
Update _fourphonon.py
leslie-zheng Apr 19, 2025
38ef522
Update _pheasy.py
leslie-zheng Apr 19, 2025
111ce7c
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
4f54995
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
9e186de
Update _fourphonon.py
leslie-zheng Apr 19, 2025
9d56164
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
16ff6a7
Update _fourphonon.py
leslie-zheng Apr 19, 2025
555284e
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
f4ae32f
Update _fourphonon.py
leslie-zheng Apr 19, 2025
a945e86
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
c908fca
Update _fourphonon.py
leslie-zheng Apr 19, 2025
64faf05
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
f86db5d
Update _fourphonon.py
leslie-zheng Apr 19, 2025
85df9a2
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
3de0aae
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
cc44dcf
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng Apr 19, 2025
8fef7be
Update _fourphonon.py
leslie-zheng Apr 19, 2025
e8ee9bf
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
4f182c9
Update _fourphonon.py
leslie-zheng Apr 19, 2025
b6411e6
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
43bc055
Merge branch 'main' into matcalc
shyuep Apr 24, 2025
bba10d9
Merge branch 'main' into matcalc
shyuep Apr 24, 2025
2056861
Merge branch 'main' into matcalc
shyuep Apr 24, 2025
2d3714d
Merge branch 'main' into matcalc
shyuep Apr 25, 2025
0f1a1c5
Merge branch 'main' into matcalc
shyuep Apr 25, 2025
3c79210
Merge branch 'main' into matcalc
rul048 May 14, 2025
b85d8db
alamode_2nd_fcs
leslie-zheng May 28, 2025
e340f08
pre-commit auto-fixes
pre-commit-ci[bot] May 28, 2025
50ab55c
Update _alamode.py
leslie-zheng May 28, 2025
20cae84
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng May 28, 2025
00d86a9
pre-commit auto-fixes
pre-commit-ci[bot] May 28, 2025
513f900
Update _alamode.py
leslie-zheng May 28, 2025
afbc335
Update _alamode.py
leslie-zheng May 28, 2025
d77d84e
Update _alamode.py
leslie-zheng May 28, 2025
88ef145
pre-commit auto-fixes
pre-commit-ci[bot] May 28, 2025
5e70a20
Update _alamode.py
leslie-zheng May 28, 2025
2df278d
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng May 28, 2025
8196dfd
pre-commit auto-fixes
pre-commit-ci[bot] May 28, 2025
f35a8c5
Update _alamode.py
leslie-zheng May 28, 2025
d073663
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng May 28, 2025
6820518
pre-commit auto-fixes
pre-commit-ci[bot] May 28, 2025
0271dc4
Update _alamode.py
leslie-zheng May 28, 2025
9b4043c
Merge branch 'matcalc' of https://github.com/leslie-zheng/matcalc int…
leslie-zheng May 28, 2025
4e76652
pre-commit auto-fixes
pre-commit-ci[bot] May 28, 2025
6e30a02
Merge branch 'main' into matcalc
shyuep Jun 3, 2025
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -43,6 +43,7 @@ dependencies = [
"joblib>=1.4.2",
"phonopy>=2.38.0",
"phono3py>=3.15.0",
"pheasy>=0.0.2",
]
version = "0.4.1"

Expand Down
3 changes: 3 additions & 0 deletions src/matcalc/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -9,12 +9,15 @@
except PackageNotFoundError:
pass # package not installed

from ._alamode import AlamodeCalc
from ._base import ChainedCalc, PropCalc
from ._elasticity import ElasticityCalc
from ._eos import EOSCalc
from ._fourphonon import FourPhononCalc
from ._lammps import LAMMPSMDCalc
from ._md import MDCalc
from ._neb import NEBCalc
from ._pheasy import PheasyCalc
from ._phonon import PhononCalc
from ._phonon3 import Phonon3Calc
from ._qha import QHACalc
Expand Down
Loading
Loading