tblite tblite issues - Githubissues

tblite / tblite

Light-weight tight-binding framework

https://tblite.readthedocs.io

GNU Lesser General Public License v3.0

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issues

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Installation issue on Mac: pip install tblite

#205 V-Alizade opened 1 week ago
1
Fix real precisions

#204 foxtran closed 1 week ago
3
OpenMP Parallelisation Problem

#202 alxstan closed 2 weeks ago
3
GFN-FF support

#201 SolalAttiasInstadeep opened 1 month ago
0
Handling f-in-core

#200 corinwagen opened 1 month ago
0
Add py.typed file to indicate support for type checkers

#199 Andrew-S-Rosen closed 1 month ago
3
`python-3.12` leading to error when building wheel

#198 marcelmbn closed 1 week ago
3
Fix wheel workflow

#197 marcelmbn closed 2 weeks ago
5
Update CI to latest state

#196 marcelmbn closed 1 month ago
3
Error installing with PIP

#195 icamps opened 1 month ago
1
`dftd4` tests failing with `meson test -C _build --print-errorlogs`

#194 marcelmbn opened 1 month ago
2
Gradient of the electrostatics potential

#193 thfroitzheim opened 2 months ago
0
Remove error container from ceh_singlepoint. Add consistent timing.

#192 thfroitzheim closed 2 months ago
1
CEH single point driver uses both context and error handle

#191 awvwgk closed 2 months ago
1
Electrostatics and second version parameters for CEH

#190 thfroitzheim closed 2 months ago
0
Refactor `driver_guess`

#189 marcelmbn closed 2 months ago
0
Raise error for too heavy elements

#188 marcelmbn closed 2 months ago
1
Fix wheel workflow

#187 marvinfriede closed 2 months ago
2
Fix for integral transformation and diatomic frame overlap

#186 thfroitzheim closed 2 months ago
0
Preparation for Second version of the CEH model

#185 thfroitzheim closed 3 months ago
2
Segmentation fault (core dumped) issue for spGFN-xTB when trying to access orbital coefficients

#184 beomseok-kang closed 3 months ago
2
Second version of the CEH model

#183 thfroitzheim closed 2 months ago
4
PTB

#182 vladislavivanistsev opened 4 months ago
2
Installation issue

#180 Radoralev opened 4 months ago
0
Keywords compatibility XTB & TBLITE

#179 Viba97 closed 5 months ago
1
Update tblite-guess.1.adoc

#177 Albkat closed 5 months ago
0
Request: Add ASE interface in the next conda build

#176 Andrew-S-Rosen closed 6 months ago
2
Add support for Python 3.12

#175 Andrew-S-Rosen closed 3 months ago
1
Remove redundant empty results tests

#174 pitsteinbach closed 6 months ago
1
Memory Leak behavior of tblite when using MKL as LAPACK and BLAS backend

#173 pitsteinbach closed 2 months ago
6
Add missing import

#172 marvinfriede closed 7 months ago
0
Fix code block rendering

#171 marvinfriede closed 7 months ago
1
Python-interface: Loading spin-polarized quantities

#170 pro7onmatrix closed 3 months ago
3
Overlap Matrix not available in result container/Conda release outdated

#169 alxstan closed 7 months ago
1
Add parallel section to documentation

#168 pitsteinbach closed 7 months ago
1
Question about parameter files in toml format

#167 Dnasiul closed 6 months ago
1
Providing info on parallelization with `tblite` in the documentation

#166 Andrew-S-Rosen closed 7 months ago
1
Add possibility to set values in results object for restarting purposes

#165 awvwgk opened 7 months ago
0
Provide string equivalents in Python for enumerator values in the C-API

#164 awvwgk opened 7 months ago
1
Allow boolean values for logical arguments in Python API

#163 awvwgk opened 7 months ago
0
Add support for pyberny optimizer

#162 awvwgk opened 7 months ago
1
Different SCC convergence behavior for xtb and tblite

#161 pitsteinbach opened 7 months ago
2
Use multiplicity as argument instead of spin

#160 awvwgk closed 7 months ago
1
Use clearer name for number of unpaired electrons in ASE calculator

#159 awvwgk closed 7 months ago
0
Add toml read and write functionality to double dictionary.

#158 pitsteinbach closed 6 months ago
4
Bug fix double dictionary testsuite & removal of entries.

#157 pitsteinbach closed 7 months ago
3
Discrepancies in Orbital Energies between tblite Calculator and Stand-alone xtb

#156 blaschma closed 8 months ago
2
Updated spGFN2 spin constants

#155 benbaed opened 8 months ago
1
Fix OMP memory leak in Coulomb matrix derivatives

#154 pprcht closed 8 months ago
4
README: No longer highly experimental? :)

#153 Andrew-S-Rosen closed 7 months ago
1