MolSSI-BSE basis_set_exchange issues

MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets

https://molssi-bse.github.io/basis_set_exchange/

BSD 3-Clause "New" or "Revised" License

148 stars 43 forks source link

issues

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BSE has no metadata

#310 susilehtola opened 3 weeks ago
1
unidecode and GPL?

#309 oliver-s-lee opened 1 month ago
2
Installation Problem

#308 ekwan opened 3 months ago
0
MOLPRO Basis sets with semicolons unable to read by the MOLPRO reader

#307 stedonnelly opened 3 months ago
0
Implement support for spin-orbit ECPs

#306 susilehtola opened 4 months ago
0
Include PAW basis sets by Huang et al.

#305 susilehtola opened 4 months ago
0
ano-pVXZ basis sets are incorrect

#304 bennybp opened 5 months ago
2
Cleanup & next release

#303 bennybp closed 2 months ago
5
Fix descriptions of x2c basis sets

#302 bennybp closed 5 months ago
0
Fix descriptions of sigma basis sets

#301 susilehtola closed 5 months ago
1
Implement even-tempered 8s8p8d protonic basis

#300 susilehtola closed 5 months ago
1
Include protonic basis sets by Yu, Pavosevic and Hammes-Schiffer

#299 susilehtola closed 5 months ago
1
TZVP-DKH problem for CRYSTAL

#298 QuantumEntg opened 5 months ago
1
Fix docstring and other escape sequence issues

#297 bennybp closed 6 months ago
0
Potential problem on exponent of carbon A5ZP basis set

#296 ajz34 closed 6 months ago
7
r_exponents seem too high for cc-pVXZ-PP Hf

#295 corinwagen closed 1 month ago
2
"SyntaxError: invalid escape sequence \s" when import v0.9.1 API as a module

#294 chemsh opened 6 months ago
2
ANO basis set references were missing the subtitles

#293 susilehtola closed 6 months ago
0
labels for high-L AOs defy convention

#292 evaleev closed 6 months ago
3
An error in the Lanl2DZ ECP of thallium

#291 zorkzou opened 7 months ago
1
MINIX basis set

#290 corinwagen opened 7 months ago
0
Allow for multiple basis sets in auxiliary dictionaries

#289 bennybp closed 8 months ago
1
Python 3.12 compatibility

#288 bennybp closed 8 months ago
1
conda version?

#287 corinwagen closed 8 months ago
2
Syncing basis sets to BSE webpage

#286 TyBalduf opened 8 months ago
0
Error in Crystal basis set conversion

#285 QuantumEntg opened 9 months ago
2
Unknown file format to read 'json'

#284 RodrigoAVargasHdz opened 9 months ago
0
Format of basis set references

#283 bingao opened 11 months ago
0
Fixes issues from PR 276

#282 bennybp closed 8 months ago
3
read_formatted_basis_file Error

#281 stedonnelly opened 11 months ago
1
Some small bundle/CI fixes

#280 bennybp closed 11 months ago
0
pecS-n basis sets

#279 susilehtola opened 1 year ago
0
Fixes issues in Molpro reader and adds sigma basis sets

#278 susilehtola closed 11 months ago
3
Tests broken

#277 susilehtola closed 11 months ago
1
def2-mTZVP and def2-mTZVPP

#276 susilehtola closed 11 months ago
1
Fix issues in RICDLib reader related to moving of code

#275 susilehtola closed 11 months ago
1
Issue with basis_set_exchange.readers.crystal.read_crystal

#274 Spica-Vir closed 1 year ago
4
3-21SP and 4-22SP basis sets

#273 susilehtola opened 1 year ago
0
Using Basis Set Exchange as a backend service

#272 bingao closed 1 year ago
3
Basis_Set_Conversion

#271 sibananda6 opened 1 year ago
4
refactor(cli): use argparse.FileType and append linefeed

#270 e-kwsm closed 1 year ago
2
Fixes GHA and resulting test failures

#269 bennybp closed 1 year ago
0
Fix create_element_data

#268 lenhanpham closed 1 year ago
7
Unable to convert basis set from orca format

#267 AssoliLan opened 1 year ago
1
vDZP basis

#266 susilehtola opened 1 year ago
10
Update reference for sigmaNZHF basis sets

#265 susilehtola closed 1 year ago
0
Add sigmaNZHF basis sets

#264 susilehtola closed 1 year ago
0
Update python test from 3.6 to 3.11

#263 susilehtola closed 1 year ago
1
Add VeloxChem writer

#262 robertodr closed 1 year ago
6
Add CodeQL workflow for GitHub code scanning

#261 lgtm-com[bot] closed 1 year ago
0