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Atomate2 jz pheasy_phonon #976

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Atomate2 jz pheasy_phonon #976

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0775785
Add pheasy branch for phonon calculation using LASSO
leslie-zheng Sep 9, 2024
7891554
pheasy_phonons
leslie-zheng Sep 9, 2024
d643fc1
add_pheasy_to_vasp_folder
leslie-zheng Sep 10, 2024
93219ce
Add_pheasy_to_vasp_file
leslie-zheng Sep 10, 2024
f4b59c6
Merge branch 'main' into atomate2_jz_pheasy
JaGeo Sep 16, 2024
e514969
Merge branch 'main' into atomate2_jz_pheasy
JaGeo Sep 20, 2024
11d546b
Modified some parts based on Janine's comments.
leslie-zheng Sep 23, 2024
13acf5a
Merge branch 'atomate2_jz_pheasy' of https://github.com/leslie-zheng/…
leslie-zheng Sep 23, 2024
57ab59f
directly import the class methods from phonons
leslie-zheng Sep 23, 2024
647fe49
clean up the code
leslie-zheng Sep 23, 2024
94a1acc
remove some files.
leslie-zheng Sep 23, 2024
b92e34e
minor change
leslie-zheng Sep 23, 2024
05650d0
allow the users to define the number of displacements for random-disp…
leslie-zheng Sep 23, 2024
0bf1bf8
format_adjustment
leslie-zheng Sep 23, 2024
e9cd8a6
format_adjustment
leslie-zheng Sep 23, 2024
2bacc86
small update
leslie-zheng Sep 24, 2024
4535497
clean up the code and add more comments
leslie-zheng Sep 24, 2024
eab1fe6
minor update
leslie-zheng Sep 24, 2024
36aa5b7
allow the users to control the symmetry precision
leslie-zheng Sep 24, 2024
c69df93
Lower the symmetry precision to allow pheasy to find a correct space …
leslie-zheng Sep 24, 2024
92ea25a
Minor update
leslie-zheng Sep 24, 2024
5d6f122
minor adjustment
leslie-zheng Sep 24, 2024
e17a316
minor update for flow/pheasy.py
leslie-zheng Sep 24, 2024
f46c2fd
resuse some jobs from phonons
leslie-zheng Sep 25, 2024
34a197e
clean up the job(generate_phonon_displacements)
leslie-zheng Sep 25, 2024
be89bce
finished cleaning up the pheasy jobs module
leslie-zheng Sep 25, 2024
1316b1d
finished cleaning up the shemas/pheasy
leslie-zheng Sep 25, 2024
833205a
small adjustment to pass the lint
leslie-zheng Sep 28, 2024
f741a8c
raise a error if ALM is not installed.
leslie-zheng Sep 28, 2024
30de21a
minor update
leslie-zheng Sep 28, 2024
69956d7
Merge branch 'main' into atomate2_jz_pheasy
leslie-zheng Sep 28, 2024
5e2660a
minor update to pass the lint check
leslie-zheng Oct 1, 2024
cabc93a
added support for MLFFs
hrushikesh-s Oct 14, 2024
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