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Implementation of adaptive supercell settings and improvement of the documentation #80

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merged 59 commits into from
Aug 27, 2024
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ed4f05e
improved jobflow-remote setup tutorial
QuantumChemist Jul 6, 2024
cff92f0
improved jobflow-remote setup tutorial
QuantumChemist Jul 6, 2024
e62eeef
fix minor typo
naik-aakash Jul 8, 2024
f988064
minor changes
QuantumChemist Jul 8, 2024
1eec958
improving jobflow-remote setup text
QuantumChemist Jul 8, 2024
16f1456
improving the jfr tutorial
QuantumChemist Jul 11, 2024
e4e8c24
prevent too big ratlled supercells
QuantumChemist Jul 11, 2024
ca798b9
prevent too tight phonopy supercell settings
QuantumChemist Jul 11, 2024
a50b3b3
improved unit test
QuantumChemist Jul 11, 2024
8c5380e
Merge branch 'JaGeo:main' into main
QuantumChemist Jul 18, 2024
431bd49
minor changes
QuantumChemist Jul 18, 2024
f2019c2
Merge branch 'main' of https://github.com/QuantumChemist/autoplex
QuantumChemist Jul 18, 2024
41e3224
adjusted adaptive supercell settings
QuantumChemist Jul 18, 2024
a7a2472
making data_preprocessing continue even if not all data calculations …
QuantumChemist Jul 25, 2024
21e4c61
change adaptive supercell routine
QuantumChemist Jul 26, 2024
b0477d1
update jfremote installation instruction
QuantumChemist Jul 31, 2024
87a5685
add warning
QuantumChemist Jul 31, 2024
343b197
add warning
QuantumChemist Jul 31, 2024
fa00767
unit test to check get_supercell_size
QuantumChemist Jul 31, 2024
c381339
adjust unit tests
QuantumChemist Jul 31, 2024
2808165
change benchmark DFT calcs to be also ffected by adaptive supercell s…
QuantumChemist Jul 31, 2024
f511621
started adding a reduce_phonopy_supercell_settings function
QuantumChemist Jul 31, 2024
6203ec5
adaptive supercell settings improvement
QuantumChemist Jul 31, 2024
7232e25
changes in reduce_supercell_size
QuantumChemist Aug 1, 2024
13c9eaf
setting supercell_matrix for phonopy supercells
QuantumChemist Aug 1, 2024
1d8b602
adjusting unit test
QuantumChemist Aug 1, 2024
f5579fe
adjust adaptive phonopy supercells
QuantumChemist Aug 5, 2024
1e3b7cd
adjusted adaptive supercell search
QuantumChemist Aug 6, 2024
3e3673b
adjusted adaptive supercell search
QuantumChemist Aug 6, 2024
61bed6f
adjusted adaptive supercell search
QuantumChemist Aug 6, 2024
87b12e7
adjusted adaptive supercell search
QuantumChemist Aug 7, 2024
799e988
adjusting unit test
QuantumChemist Aug 8, 2024
af7ceec
lets try this adaptive supercell settings
QuantumChemist Aug 9, 2024
2e56706
Merge branch 'main' into main
QuantumChemist Aug 9, 2024
3ebfb81
added a coarse step_size
QuantumChemist Aug 13, 2024
26241c5
added step_size
QuantumChemist Aug 13, 2024
ee3ae24
adjust atomate2 and pymatgen
QuantumChemist Aug 13, 2024
e395cb3
change matgl version because of dependencies conflicts caused by atom…
QuantumChemist Aug 13, 2024
4aed55e
changed one value
QuantumChemist Aug 23, 2024
d59d968
add a draft implementation
JaGeo Aug 24, 2024
698f2d8
add one fall back
JaGeo Aug 24, 2024
22703b5
change documentation
JaGeo Aug 24, 2024
e5072c8
Apply suggestions from code review
JaGeo Aug 24, 2024
e8a8f9f
cleanup
QuantumChemist Aug 26, 2024
9debe3b
replacing print with logging
QuantumChemist Aug 26, 2024
3071c15
minor changes
QuantumChemist Aug 26, 2024
e90111d
Merge pull request #5 from QuantumChemist/supercell_options_jg
QuantumChemist Aug 26, 2024
c7887bc
small change in dosctring
QuantumChemist Aug 26, 2024
9ef0b18
fixed several issues with the unit tests. Made reduce_supercell_size …
QuantumChemist Aug 26, 2024
2083467
fixed wrong logic
QuantumChemist Aug 26, 2024
de9b72b
more fixes
QuantumChemist Aug 26, 2024
d590116
fixed unit test with new atomate2 vasp input format
QuantumChemist Aug 27, 2024
bec0bfe
add missing dosctring
QuantumChemist Aug 27, 2024
e4f516c
remove mlip_haper and adjust documentation
QuantumChemist Aug 27, 2024
28b504f
fix mock vasp
QuantumChemist Aug 27, 2024
9d5bd25
add device=cpu for MACE test
QuantumChemist Aug 27, 2024
2ce7f14
add device=cuda for MACE documentation
QuantumChemist Aug 27, 2024
8db454f
fixing docstrings, variable names and types in the fit part
QuantumChemist Aug 27, 2024
a85dfad
fixing a few things regarding database_dir
QuantumChemist Aug 27, 2024
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Merge branch 'JaGeo:main' into main
QuantumChemist authored Jul 18, 2024
commit 8c5380e591d4d6a6a66d0c78d985c71a7c7a28d4

This merge commit was added into this branch cleanly.

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