Skip to content

v0.2.4 #82

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Merged
pxlxingliang merged 171 commits into from
Dec 15, 2025
Merged

v0.2.4 #82

pxlxingliang merged 171 commits into from
Dec 15, 2025

Conversation

@pxlxingliang
Copy link
Collaborator

@pxlxingliang pxlxingliang commented Dec 15, 2025

No description provided.

ahxbcn and others added 30 commits September 9, 2025 16:16
@ahxbcn
Fix destination directory copy bug in link_abacusjob if destination i…
4827bd8 
…s in original directory
@ahxbcn
Add PYATB_COMMAND in env.json
aabac88
@ahxbcn
Update DFT+U settings in abacus_prepare and prompts of several tool f…
1fe04a8 
…unctions
@ahxbcn
Fix bug when executing tool functions using python script in the abac…
c8295c9 
…us_inputs_dir
@ahxbcn
Merge branch 'deepmodeling:develop' into develop
d6f50f6
@ahxbcn
Reconstruct the code to avoid mcp tools imported from wrapper functio…
c0204ee 
…n in tool_wrapper.py
@ahxbcn
Wrapper function to calculate various properties
0ba2f31
@ahxbcn
Fix unittest
f47a17f
@ahxbcn
Update uv.lock
a03c050
@pxlxingliang
Merge pull request #50 from ahxbcn/develop
28d20f2 
Recent updates
@ahxbcn
Add select dft functional in wrapper function run_abacus_calculation
281bf11
@ahxbcn
Update template agent.py
3652619
@ahxbcn
Fix plot PDOS of orbitals with higher angular momentum from polarizat…
db20e16 
…ion functions in NAO
@ahxbcn
Add force to do SCF in property_calculation_scf and force to do scf i…
de859b7 
…f given structure is not primitive cell in abacus_cal_band
@ahxbcn
Give direct definition to constants
5098ac2
@ahxbcn
Add command to run ABACUS using OpenMP for hybrid functionals in wrap…
9f6921f 
…per function
@pxlxingliang
Merge pull request #51 from ahxbcn/develop
1ed09b1 
Bug fixes in band, DOS and wrapper function
@ahxbcn
Update run_abacus_calculation
6ddbc8f
@ahxbcn
Update README
5ca2b71
add arg matmaster
c7262e1
@ahxbcn
Modify abacus_eos to avoid direct calling other tool functions
7f47b41
@ahxbcn
Update abacus_dos_run and abacus_run_md
5e6b8aa
@ahxbcn
Update run_abacus_calculation to return final STRU if relax calculati…
b29cc33 
…on is not converged
@pxlxingliang
Merge pull request #52 from ahxbcn/develop
135d4c1 
Update run_abacus_calculation
@ahxbcn
Update to v0.2.1
6be3984
@pxlxingliang
Merge pull request #53 from ahxbcn/develop
28f18d0 
Update to v0.2.1
@ahxbcn
Change some default values in tool functions
cf55e64
@ahxbcn
Merge branch 'develop' of https://github.com/deepmodeling/ABACUS-agen…
0cee31e 
…t-tools into develop
@ahxbcn
Abandon dependence on ASE-ABACUS to run ABACUS in abacus_phonon_dispe…
8debec6 
…rsion
@ahxbcn
Abandon dependence on ASE-ABACUS to run ABACUS in abacus_vibration_an…
43164a3 
…alysis
ahxbcn and others added 29 commits November 20, 2025 13:10
@ahxbcn
Update test for tool wrapper
c7279d4
@ahxbcn
Fix wrong index of vacancy atom
8c81c19
@ahxbcn
Rename parameter
2d3183e
@ahxbcn
Add check length for keys in dftu_param and init_mag
9c8cd85
@pxlxingliang
Merge pull request #73 from ahxbcn/tool_wrapper
586d69d 
Change definition of DFT+U and initial magnetic moment settings for tool wrapper
@ahxbcn
Remove setuptools_scm in pyproject.toml
ca11532
@ahxbcn
Remove return path to ABACUS work dir in tool wrapper
7bb3dc6
@ahxbcn
fix relax in tool wrapper
f3389c8
@ahxbcn
fix unittest for tool wrapper
3a29160
@pxlxingliang
Merge pull request #74 from ahxbcn/matmaster-dev
eba51d3 
Simplify return value of tools in tool wrapper
@ahxbcn
Add final scf in vacancy formation energy tool
71b8055
@ahxbcn
Remove kpath and qpath for band and phonon spectrum
0f6815d
@pxlxingliang
Merge pull request #76 from ahxbcn/matmaster-dev
7374796 
Remove kpath and qpath for band and phonon spectrum
@ahxbcn
Add final scf in vacancy formation energy tool
d175e2e
@ahxbcn
Update dependency version
d7547b7
@ahxbcn
Update dependency version
c7fd54a
@ahxbcn
Rotate crystal structure to IEEE standard orientation
ee29a07
@ahxbcn
Expose as mcp tool
2d9cc64
@pxlxingliang
Merge pull request #75 from ahxbcn/vacancy
7fef041 
Add final scf in vacancy formation energy tool
@pxlxingliang
Merge pull request #77 from ahxbcn/ieee_stru
32e0ab7 
Rotate crystal structure to IEEE standard orientation
remove [tool.setuptools_scm] in pyproject.toml to avoid auto generate…
0b03840 
… version
@ahxbcn
Update pyproject.toml
60340c8
@ahxbcn
Update return value and prompts of bader tool
67e75fb
@ahxbcn
sync changes to tool_wrapper
33a41f1
@pxlxingliang
Merge pull request #79 from ahxbcn/bader
0b72076 
Update bader tools
@ahxbcn
Update to 0.2.4
021d34d
@ahxbcn
Update README
d99ba48
@pxlxingliang
Merge pull request #80 from ahxbcn/doc
b65b3b3 
Update README
@pxlxingliang
Merge pull request #81 from ahxbcn/new_version
887ca69 
Update to 0.2.4
@pxlxingliang pxlxingliang merged commit e735667 into main Dec 15, 2025
2 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

4 participants

@pxlxingliang @ahxbcn @QuantumMisaka