merge APEX-1.3.0 - #105

Merged

kevinwenminion merged 123 commits into

mainfrom

Jun 6, 2026

Commits on Aug 7, 2024

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XFShii
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7a083de
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XFShii
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ef779ed
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XFShii
authored
9c76a7a
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XFShii
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06846f8
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XFShii
authored
64f8b8a

Commits on Aug 8, 2024

Update test_Lat_param_T.py
XFShii
authored
cfb5c86
Delete tests/equi/lammps/fcc-Ti-CONTCAR
XFShii
authored
3a2a6ef
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XFShii
authored
56ea598
Delete tests/confs/fcc-Ti directory
XFShii
authored
9f2d8b0
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XFShii
authored
c581e5a

Commits on Aug 27, 2024

Merge pull request #1 from deepmodeling/devel-1.2.0
XFShii
authored
f516896

Commits on Apr 16, 2025

update citation info within header
ZLI-afk
committed
4da8270

Commits on Apr 22, 2025

feat: support auto INPUT for ABACUS phonon; expose pre-defined structure list for Intersitial.py
ZLI-afk
committed
944ad5f

Commits on Apr 25, 2025

Merge pull request #96 from ZLI-afk/v1.2
kevinwenminion
authored
1d55634

Commits on May 2, 2025

add cohesive energy function
RuokeYE
committed
ce23696

Commits on May 6, 2025

Merge pull request #1 from RuokeYE/devel-1.2.0
kevinwenminion
authored
591ced5

Commits on May 7, 2025

Commits on May 8, 2025

change decohesive output result format
kevinwenminion
committed
1d64792

Commits on Nov 2, 2025

minor revision in property_report.py
kevinwenminion
committed
bdb6b6c
update README
kevinwenminion
committed
12ff67e

Commits on Nov 14, 2025

update Cohesive energy calculation codes and plot
kevinwenminion
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0ebdf93
archive results generated in apex do mode
kevinwenminion
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7913363

Commits on Nov 15, 2025

update apex submit using dflow debug mode
kevinwenminion
committed
f259002
Initial commit (history cleared)
cityufcc
committed
0d338e7
resolve README.md conflict and complete merge
cityufcc
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60f091d
Apply changes from local devel-1.2.0
cityufcc
committed
a1b6666
Merge pull request #2 from cityufcc/devel-1.2.0
cityufcc
authored
e637358
Update README.md
cityufcc
authored
280e9c9
Remove Argo installation section from README
cityufcc
authored
cd59afa
Remove Argo installation section from README
cityufcc
authored
5147926
Delete my_feature.patch
cityufcc
authored
c8e83c4
change examples
cityufcc
committed
9a033ee
Update apex_lammps_tutorial.md
cityufcc
authored
d8e7587
Update link to Lammps tutorial in README
cityufcc
authored
4ab04da
Update table of contents formatting in README.md
cityufcc
authored
fcb3af2

Commits on Nov 24, 2025

Fix JSON formatting in param_joint.json
cityufcc
authored
f41ca22
Update param_joint.json
cityufcc
authored
8879ca3
Change structure type from 'std-bcc' to 'std-fcc'
Jingbei-Bai
authored
2750e89
Update param_joint.json
Jingbei-Bai
authored
8f8bf1a
fix bugs
cityufcc
committed
afb96d7
Merge branch 'devel-1.2.0' of github.com:cityufcc/APEX into devel-1.2.0
cityufcc
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0c27e91
Merge pull request #3 from Jingbei-Bai/devel-1.2.0-examples
cityufcc
authored
515bc7e

Commits on Nov 25, 2025

Change structure type from 'std-fcc' to 'std-bcc'
cityufcc
authored
b619682

Commits on Dec 12, 2025

Merge pull request #4 from cityufcc/devel-1.2.0
kevinwenminion
authored
3e83d06
update abacus example
kevinwenminion
committed
2282adf

Commits on Dec 13, 2025

update apex version and examples
kevinwenminion
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1de4a70

Commits on Dec 15, 2025

update and refine decohesive
kevinwenminion
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f64c911

Commits on Dec 16, 2025

update lattice parameter at finite T
kevinwenminion
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46ca9fa
update manual
kevinwenminion
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890562b

Commits on Dec 17, 2025

Update param_props_meam.json with decohesive parameters
cityufcc
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5814777
Add parameters to decohesive type in tutorial
cityufcc
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b6d7d3d

Commits on Dec 18, 2025

Merge pull request #5 from cityufcc/devel-1.2.0
kevinwenminion
authored
e261b2e

Commits on Dec 27, 2025

Commits on Dec 31, 2025

support rerun_finished=False in relaxation, property, and joint workflows
kevinwenminion
committed
dbe3693

Commits on Apr 9, 2026

test for phonons-deepmd-lammps workflow and toolchain environment
joeure
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91d9334
small fix
joeure
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f4c5b72
run successfully on Gruneissan Picture and only for NTE v.s. PTE, not full CTE calculation
joeure
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aa26be7

Commits on Apr 17, 2026

add VASP-Gruneissan workflow obly for signonly settings
joeure
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f958f83
after testing the VASP+Gruneisen workflow
joeure
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318318e

Commits on Apr 22, 2026

Merge pull request #8 from joeure/devel-Grüneisen
kevinwenminion
authored
a438775

Commits on Apr 23, 2026

update README.md
kevinwenminion
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1bab0ac

Commits on Apr 30, 2026

feat(rss): split rss workflow from integrate-devel-1.3.0
Zikkying
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7d1f9f0
update .gitignore
Zikkying
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21c5bd8
update example files for clearness and les files
Zikkying
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d931ab0
test for bigger supercell
Zikkying
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e9889c0
Add GammaSurface support on RSS branch
Zikkying
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3a0fda9
update parameters name
Zikkying
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00150f0
Adapt GammaSurface to RSS property layout
Zikkying
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1c3337f
Use legacy single-file GammaSurface property layout
Zikkying
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ccd87d8
fix minor bugs in preview and main
Zikkying
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22bdc44

Commits on May 9, 2026

Merge pull request #11 from Zikkying/devel-1.3.0-rss
kevinwenminion
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26fcb81
Merge pull request #12 from Zikkying/devel-1.3.0-GammaSurface
kevinwenminion
authored
3fd47f2
devel-1.3.0: LAMMPS annealing overhaul + template override; Lat_param_T fixes; report improvements

cityufcc
authored and
Zikkying
committed
3b7e04b
extract gui updates from integrate-devel-1.3.0
Zikkying
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fd298a7
add function of calculation of Finite T Elastic Constant
Zikkying
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aacb121
add example files
Zikkying
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1cfbffd
Refactor task status handling and improve debugging in LAMMPS operations
Zikkying
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c44c7c9
example files for Finite T elastic
Zikkying
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addf68d
update README for new properites calcualtion
Zikkying
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ff3178f
ignore agent
Zikkying
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ecbcbe7
remove old file
Zikkying
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a5e8a80
update readme
Zikkying
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d45a75e

Commits on May 11, 2026

Add finite temperature elastic property examples and tests
Zikkying
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b3c5e57
Update Readme file and changelog
Zikkying
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8929c3b

Commits on May 12, 2026

Commits on May 15, 2026

Commits on May 20, 2026

Add ABACUS and VASP finite-displacement Grüneisen support

joeure
and
claude
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26c7038

Commits on May 21, 2026

Merge remote-tracking branch 'upstream/devel-Grüneisen' into devel-1.3.0
joeure
committed
8d84f9e

Commits on May 30, 2026

Commits on Jun 1, 2026

Merge pull request #16 from Zikkying/devel-1.3.0
kevinwenminion
authored
6adb954
Support Phonopy v4 for phonon calculation.
Zikkying
committed
f88105f
Merge pull request #17 from Zikkying/devel-1.3.0
kevinwenminion
authored
20ec091

Commits on Jun 2, 2026

Commits on Jun 3, 2026

Add Anearling properties calculation example, update annealing function to production level
Zikkying
committed
badd321
optimize error retrieve
Zikkying
committed
1d85849
Improve Annealing function to production level
Zikkying
committed
5dda58b
remove model
Zikkying
committed
488367f
Merge pull request #20 from Zikkying/devel-1.3.0
kevinwenminion
authored
4842a1e
Merge pull request #102 from kevinwenminion/devel-1.3.0
kevinwenminion
authored
90d6792

Commits on Jun 4, 2026