feat: add cli scripts to quickly run a calculation #69

yanghan234 · 2024-12-26T05:37:13Z

Add

cli/applications/phonon.py

src/mattersim/cli/applications/moldyn.py

yanghan-microsoft added 10 commits December 25, 2024 17:14

add a script to quickly make single-point prediction

c950ed1

Merge branch 'main' into hanyang/add-cli

7e83831

add a script to quickly make single-point prediction

2d7bcb2

add cli script for structure relaxation

15d41fc

remove fix encoding hook as it is not necessary in python 3

e24fcbd

add comments

bf3d0db

mark the class method relax_structures as deprecated

de7054a

add examples structures for testing

434c67c

add init

a1ab256

add cli script to compute phonons

26b276d

yanghan234 requested a review from bi-ran December 26, 2024 05:51

bi-ran reviewed Dec 26, 2024

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cli/applications/phonon.py Outdated Show resolved Hide resolved

yanghan-microsoft added 11 commits December 26, 2024 21:59

fixed results

4f46d8a

remove scripts in cli folder

6e192cd

add CLI entrypoint to mattersim applications

274636c

wrap up function

8f8fa12

rename

138e781

add relax subcommand

628a29e

removed unused arguments

11a7a5c

fixed the return type of relax

da56329

update phonon

1f4365b

reorganize the cli codes

9fbcc5c

add command line for molecular dynamics

f476cd0

yanghan234 requested a review from bi-ran December 29, 2024 04:18

bi-ran reviewed Dec 29, 2024

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src/mattersim/cli/applications/moldyn.py Show resolved Hide resolved

src/mattersim/cli/applications/moldyn.py Show resolved Hide resolved

bi-ran approved these changes Dec 29, 2024

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yanghan234 merged commit 79e48a1 into main Dec 29, 2024
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