kirk0830 ABACUS-Pseudopot-Nao-Square issues

kirk0830 / ABACUS-Pseudopot-Nao-Square

Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)

https://kirk0830.github.io/ABACUS-Pseudopot-Nao-Square/

GNU Lesser General Public License v3.0

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issues

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Refactor: update the interface from data to apns2 plotting

#82 kirk0830 closed 2 weeks ago
1
Refactor: add annotations to transform ops on solid

#81 kirk0830 closed 1 month ago
1
Add logging for ecutwfc parameter handling

#80 coderabbitai[bot] opened 2 months ago
1
Fix&Feature&Refactor: sort and enrich the structure auto-generation functions

#79 kirk0830 closed 2 months ago
1
Refactor: for compatiblility of eos test - apns 2.0

#78 kirk0830 closed 2 months ago
1
Feature&Update: enable the autoset of ecutrho by dual value

#77 kirk0830 closed 2 months ago
1
Refactor: re-collect information of APNS1

#76 kirk0830 closed 2 months ago
1
FrontEnd: Need to organize the ecutwfc covnergence data in a new way

#75 kirk0830 opened 4 months ago
0
Update index.html

#74 kirk0830 closed 4 months ago
1
Bug: homepage link to the pseudopotential download will fail

#73 kirk0830 closed 4 months ago
1
Refactor _parse_coordinate_line for clarity and efficiency

#72 coderabbitai[bot] opened 4 months ago
0
Feature: primarily implemented orbtest (eta test part)

#71 kirk0830 closed 4 months ago
1
Feature: (alpha) enable orbital test workflows

#70 kirk0830 closed 4 months ago
1
Refactor: eliminate the use of eval all over codes

#69 kirk0830 closed 4 months ago
1
Create .pre-commit-config.yaml

#68 kirk0830 closed 4 months ago
1
Feature: add "X_atom" structure build and "auto" for ecutwfc

#67 kirk0830 closed 4 months ago
1
Feature: support automated EOS test result analysis calculated by Quantum ESPRESSO

#66 kirk0830 closed 4 months ago
1
Update orbgen.py

#65 kirk0830 closed 4 months ago
0
Feature&Refactor: merge from main and enable new orbgen

#64 kirk0830 closed 4 months ago
0
Docs: update the `example.json` to show meaningful use cases

#63 kirk0830 closed 5 months ago
0
Feature: enable the oxide EOS test

#62 kirk0830 closed 5 months ago
0
Data: add new analysis driver and upload ecutwfc results of Yb

#61 kirk0830 closed 5 months ago
0
Fix: remove all UPF files from download directory and update gitignore and readme

#60 kirk0830 closed 5 months ago
0
Refactor: remove all pseudopotential files and update gitignore

#59 kirk0830 closed 5 months ago
0
Refactor: supporting ultrasoft pseudopotential test and orb

#58 kirk0830 closed 5 months ago
0
Data: update eos result for all available elements

#57 kirk0830 closed 6 months ago
0
Data: upload test result for Mn, Co, W, P and Se

#56 kirk0830 closed 6 months ago
0
Test: update eos test result on several elements

#55 kirk0830 closed 6 months ago
0
Feature: remove some outdated annotations and add kspacing

#54 kirk0830 closed 6 months ago
0
Feature: enable eos, ready for submit

#53 kirk0830 closed 6 months ago
0
Feature: support user-defined cif input by specifying systems to be a dict of …

#52 kirk0830 closed 6 months ago
0
Feature: should support user defined CIF file to perform tests

#51 kirk0830 closed 6 months ago
2
Enhancement: may need LaTeX support for typing formula on Github Pages

#50 kirk0830 opened 7 months ago
1
upload ecutwfc convergence data for U, Th, Pu, Pa and Np

#49 kirk0830 closed 7 months ago
0
Refactor: make management of pseudopotential files more flexible, also upload Ac test result

#48 kirk0830 closed 7 months ago
0
upload results of Cr

#47 kirk0830 closed 7 months ago
0
Polish expression and add one Q&A

#46 kirk0830 closed 7 months ago
0
update fontsize and xtitle

#45 kirk0830 closed 7 months ago
0
change xtitle

#44 kirk0830 closed 7 months ago
0
Update result, adjust font size to make them similar

#43 kirk0830 closed 7 months ago
0
Result update 20240329

#42 kirk0830 closed 7 months ago
0
Update figure to shifted plots for better view

#41 kirk0830 closed 7 months ago
0
The figure that presents pseudopotential precision test data might be polished

#40 jinzx10 closed 7 months ago
0
Enable workflow_analysis, update ecutwfc test result

#39 kirk0830 closed 7 months ago
0
make automated for orbital generation

#38 kirk0830 closed 8 months ago
0
Polymorphism: seperate workflow into three, test, analysis and orbgen

#37 kirk0830 closed 8 months ago
0
Feature: update pseudopotential and numerical orbital files

#36 kirk0830 closed 8 months ago
0
The pseudopotential parser is out-dated, the relatively new version is in abacu_orbital_generation package

#35 kirk0830 closed 7 months ago
1
Feature: should implement integration of band structure yielding DOS asap

#34 kirk0830 opened 9 months ago
1
Add useful information for pseudopotential generation

#33 kirk0830 opened 9 months ago
0