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Update pyproject #187

Merged
merged 25 commits into from
Oct 31, 2024
Merged

Update pyproject #187

merged 25 commits into from
Oct 31, 2024

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naik-aakash
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naik-aakash and others added 25 commits October 18, 2024 11:32
@naik-aakash
add pypi publish workflow
ae8b3cc
@QuantumChemist
add manual setable supercell_matrix to single-atom displaced supercel…
f4ae0d4 
…l jobs
@QuantumChemist
add manual setable supercell_matrix to rattled supercell jobs
5438847
@QuantumChemist
make sure that ALGO is consitently set to Normal everywhere
5552845
@QuantumChemist
pass a supercell_matrix for each structure
8376c3b
@QuantumChemist
use mp_id instead of structure to pass supercell_matrix
ca5f681
@QuantumChemist
adjust unit test to code change
5dc7aae
@naik-aakash
Merge pull request autoatml#152 from naik-aakash/pypi_deployment_wf
e1dc90c 
add PyPi publish workflow
@QuantumChemist
added a unit test and test data for manual supercells for single-atom…
9eebac5 
… displ. supercells
@QuantumChemist
added a manual supercell_matrix test for rattled supercells
fe4c1e9
@QuantumChemist
add mock tets data
247f719
@QuantumChemist
adjust mock output data
abd5fe2
@QuantumChemist
finalize unit test
909851c
@QuantumChemist
adding comment
1555529
@QuantumChemist
add documentation
23c130a
@QuantumChemist
switch to new MLIP PhononMaker setup
18d2471
@QuantumChemist
temporary adjust expected M3GNET RMSE
7ee82c5
@QuantumChemist
go back to old code layout for MLIP PhononMakers with adjusted Relax …
17f780b 
…and StaticMaker names
@QuantumChemist
change back the M3GNet RMSE value to the old value
9a0ecbb
@JaGeo
Merge pull request autoatml#176 from QuantumChemist/manual_supercells
25662d8 
Manual supercells
@naik-aakash
remove hardcoded json file name
d0996c2
@naik-aakash
Merge pull request autoatml#185 from naik-aakash/include_mlip_jsons_c…
2cffb8f 
…orrectly

remove hardcoded json file name
@naik-aakash
update torch dependencies
c0a5684
@naik-aakash
clear uv cache before installs
f9a5167
@naik-aakash
fix stupid typo
d21339d
@naik-aakash naik-aakash mentioned this pull request Oct 31, 2024
Closed
@JaGeo JaGeo merged commit b6847c0 into autoatml:finetune_branch Oct 31, 2024
7 of 13 checks passed
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3 participants
@naik-aakash @JaGeo @QuantumChemist