theochem gbasis issues - Githubissues

theochem / gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

http://gbasis.qcdevs.org/

GNU Lesser General Public License v3.0

40 stars 22 forks source link

issues

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Update the installation guide in README.md

#205 FanwangM closed 2 months ago
0
Update installation guide in README.md

#204 FanwangM closed 2 months ago
0
Update notebooks

#203 FanwangM closed 2 months ago
0
Fix the incorrect version number due to missing configurations `setuptools_scm`

#202 FanwangM closed 2 months ago
0
Fix and polish the release workflow

#201 FanwangM closed 2 months ago
0
Add PyPI release draft

#200 FanwangM closed 2 months ago
0
Problem with gbasis wrapper

#199 JannisErhard closed 3 months ago
3
[REQUEST]Split `from_iodata` and `from_pyscf` wrappers into two independent modules

#198 leila-pujal opened 4 months ago
0
[REQUEST] Allow Gbasis to use normalized primitive contraction coefficients

#197 leila-pujal opened 4 months ago
1
Fix compatibility with changes in IOData (prepare_segmented)

#196 tovrstra closed 3 months ago
1
[BUG] `from_iodata` not working after API change of `iodata`

#195 FarnazH closed 3 months ago
1
[BUG] Unexpected overlap integral with xtb's hydrogen basis set

#194 RaphaelRobidas closed 4 months ago
6
Fix pre-commit errors (#192)

#193 leila-pujal opened 4 months ago
3
[REQUEST] Get pre-commit.ci up and running (without errors)

#192 tovrstra opened 5 months ago
8
Fix memory usage issue in `evaluate_density` (#121)

#191 msricher opened 5 months ago
4
Add profiling capabilities to GBasis

#190 msricher opened 5 months ago
0
Change IOData git `master` branch to `main` in GitHub Actions

#189 msricher closed 5 months ago
1
libcint fix: change np.complex_ to np.complex128 for numpy 2.0

#188 msricher closed 5 months ago
0
Fix pytest github actions

#187 leila-pujal closed 3 months ago
13
Update README

#186 msricher closed 3 months ago
1
Change API for screening overlap integrals

#185 FarnazH closed 5 months ago
3
Website

#184 RichRick1 closed 6 months ago
3
[REQUEST] Arbitary-order Overlap Integrals (and evaluations enabled thereby)

#183 PaulWAyers opened 6 months ago
0
Fix incorrect condition for skipping Libcint tests

#182 msricher closed 7 months ago
2
Fix inclusion of libcint .so files in package_data via pyproject.toml

#181 msricher closed 7 months ago
0
Add '_integral' to make cbasis fn names consistent with gbasis (#177)

#180 msricher closed 7 months ago
0
Add transform= keyword to cbasis integrals (#178)

#179 msricher closed 7 months ago
1
[REQUEST] Make lincint wrapper more flexible

#178 FarnazH closed 7 months ago
6
[REQUEST] Consist Method Names

#177 FarnazH closed 7 months ago
0
Add installation blocks for Google colab to publication jupyter notebook

#176 leila-pujal closed 7 months ago
0
[BUG] electron_repulsion_integral yields different values for bases generated via from_pyscf and gbasis.parsers.make_contractions

#175 sanchezw17 closed 5 months ago
4
Standardize Libcint implementation to include IOData conventions

#174 leila-pujal closed 7 months ago
3
[REQUEST] Direct Evaluation of Slater Potential/Force/Hessian and Ehrenfest Force/Hessian

#173 PaulWAyers opened 7 months ago
0
Publication jupyter notebook

#172 leila-pujal closed 7 months ago
0
Extend screening overlap to IOData wrapper

#171 leila-pujal closed 7 months ago
2
Fixes #168

#170 Charlie-1-3 closed 5 months ago
0
[QUESTION] Asymmetric overlap correctness

#169 3laaHisham closed 5 months ago
2
[BUG] Typos in documentation & parser.py

#168 3laaHisham closed 5 months ago
1
GSoC 2024: Improve Performance Using Screening

#167 PaulWAyers opened 9 months ago
4
Fix memory doubling for density evaluation

#166 leila-pujal closed 10 months ago
1
Add functions for 1rdms and 2-body exchange hole

#165 sanchezw17 opened 10 months ago
8
Add nuclear gradient functions

#164 msricher opened 10 months ago
1
[BUG] Inconsistent contractions between gbasis inner workings and iodata wrapper?

#163 marco-2023 closed 10 months ago
6
[REQUEST] Be Very Clear about Units

#162 PaulWAyers opened 10 months ago
0
[pre-commit.ci] pre-commit autoupdate

#161 pre-commit-ci[bot] closed 2 months ago
1
Covert note.pdf to scientific documentation

#160 FarnazH closed 5 months ago
2
Docstring equations in evals and integrals modules

#159 gabrielasd closed 5 months ago
16
Basis set tutorial rebased

#158 marco-2023 closed 10 months ago
8
Check the magnitude of negative density values

#157 FarnazH closed 10 months ago
2
Add setup.py to fix install problem

#156 marco-2023 closed 10 months ago
2