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Commits : Listings

Analyzed 12 months ago. based on code collected 12 months ago.
Jan 18, 2023 — Jan 18, 2024
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
Bug fixes for TDDFPT-Forces + kernel ADMM + X correction (#3141)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
Remove dependency on single-precision DBCSR matrices
Ole Schütt
More... about 1 year ago
Adjust tolerance of QS/regtest-tddfpt-admm/h2o_a04.inp
Ole Schütt
More... about 1 year ago
Manual: Add keyword mentions
Ole Schütt
More... about 1 year ago
Initial guess: skip atomic calculation for ghost atoms (#3136)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
Manual: Add default unit to keywords
Ole Schütt
More... about 1 year ago
Manual: Fix code blocks
Ole Schütt
More... about 1 year ago
Docker: Workaround Intel's expired key
Ole Schütt
More... about 1 year ago
periodic G0W0+SOC also for open-shell
Jan Wilhelm
More... about 1 year ago
Fix Convention Violations (#3133)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
SGP Potential refactoring (#3129)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
open-shell periodic GW (#3125)
Jan Wilhelm
More... about 1 year ago
DBM: Avoid calling dgemm on zero-sized blocks
Ole Schütt
More... about 1 year ago
precommit: Fix Python 3.6 incompatibility
Ole Schütt
More... about 1 year ago
Remove debug code and CONTIGUOUS argument, update regtests (#3124)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
Explicitly initialize HIP/CUDA before MPI
Rocco Meli
More... about 1 year ago
2nd/3rd functional derivatives for TDDFT forces: (#3122)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
Manual: Migrate howto:allegro from wiki (Orig. Author: Gabriele Tocci)
Ole Schütt
More... about 1 year ago
Manual: Migrate howto:gfn1xtb from wiki (Orig. Author: Anna Hehn)
Ole Schütt
More... about 1 year ago
Manual: Migrate howto:kg from wiki (Orig. Author: Samuel Andermatt)
Ole Schütt
More... about 1 year ago
Manual: Fix equation in cdft page
Ole Schütt
More... about 1 year ago
Manula: Add precommit check for biblio refs
Ole Schütt
More... about 1 year ago
Manual: Migrate howto:gw from wiki (Orig. Author: Jan Wilhelm)
Ole Schütt
More... about 1 year ago
Manual: Migrate howto:mp2 from wiki
Ole Schütt
More... about 1 year ago
ADMM: input(short cuts) and output(write info to output) (#3118)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
Manual: Enable some more MySt extensions
Ole Schütt
More... about 1 year ago
Manual: Migrate howto:cdft from wiki (Orig. Author: Nico Holmberg)
Ole Schütt
More... about 1 year ago
Add regtests for ROKS: MO_CUBES & LOCALIZE WANNIER
Ilya Fedorov
More... about 1 year ago
Bug fix Mixed GPW/GAPW TDDFPT forces (#3116)
Jürg Hutter
as Juerg Hutter
More... about 1 year ago
Fix hardwired unit numbers
Ilya Fedorov
More... about 1 year ago