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52 Open 259 Closed
52 Open 259 Closed
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Issues list

"WITH_MPI" flag not working for skderivs.F90
#1436 opened Apr 11, 2024 by jubich
DFTB+ is getting segmentation fault during mpirun in docker container
#1411 opened Mar 12, 2024 by pritam-acog
Output of MD runs
#1378 opened Jan 30, 2024 by blowfist
4
Semi-duplicate of (delta) density matrix
#1369 opened Jan 15, 2024 by bhourahine
2
problems with parallelization in v 23.1 (compiled through conda-forge channel)
#1365 opened Jan 3, 2024 by gekbuccella
1
GBSA model gave different energies if used with ParamFile or a hsd input.
#1362 opened Dec 14, 2023 by KStrutynski
Python: "Cannot call MPI_INIT or MPI_INIT_THREAD more than once"
#1351 opened Nov 17, 2023 by njzjz
2
Range separated input can not handle None {}
#1331 opened Oct 9, 2023 by aradi
1
1
Invalid Hamiltonian xTB stale
#1315 opened Sep 20, 2023 by AntonioCd96
7
External laser envelope for time propagation Documentation Change in the documentation of the code enhancement
#1183 opened Feb 1, 2023 by aradi
2
Resolve spin contributions in band structure enhancement
#1145 opened Nov 23, 2022 by F-Arnold
3
Inconsistent results for the identical system with different order of coordinates bug
#1069 opened Jul 18, 2022 by FanGuozheng
@aradi
7
External electric fields with xTB bug
#1060 opened Jun 25, 2022 by bhourahine
Track quadrupole moments in real-time propagation enhancement Hamiltonian: xTB Related to the extended tight-binding Hamiltonian
#983 opened Mar 10, 2022 by awvwgk
@fbonafe @charlymedrano7 @awvwgk
Support ion dynamics with xTB Hamiltonian enhancement Hamiltonian: xTB Related to the extended tight-binding Hamiltonian
#982 opened Mar 10, 2022 by awvwgk
@fbonafe @charlymedrano7 @awvwgk
Make MD restarts (and restarts in general) easier enhancement UI User interface
#906 opened Dec 3, 2021 by aradi
SCF parallelization with xTB Hamiltonian Hamiltonian: xTB Related to the extended tight-binding Hamiltonian library: tblite Related to tblite external dependency (xTB Hamiltonian)
#872 opened Oct 14, 2021 by steinmig
13
SK search path error enhancement
#870 opened Oct 11, 2021 by bhourahine
Allow setting up k-points from k-point density descriptor enhancement
#846 opened Sep 8, 2021 by awvwgk
1
Regression test results.tag enhancement
#731 opened Mar 1, 2021 by bhourahine
Pull request template with checklist enhancement
#714 opened Feb 12, 2021 by awvwgk
5 tasks
1
Build fails for MSYS2 MinGW toolchain bug build system
#692 opened Dec 21, 2020 by awvwgk
2
__version__ not set enhancement Python API Relates specifically to the Python API
#598 opened Aug 5, 2020 by bhourahine
4
pythonapi fail for missing properties API Relates to the API enhancement Python API Relates specifically to the Python API
#597 opened Aug 5, 2020 by bhourahine
7
Sort regression tests by ascending time enhancement
#585 opened Jul 29, 2020 by bhourahine
1
ProTip! no:milestone will show everything without a milestone.