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Calculation of Dipole with linear and nonlinear scaling vector AutomaticBuild #153: Pull request #10 opened by gg27fyla
October 29, 2024 17:09 24s gg27fyla:exp
gg27fyla:exp
October 29, 2024 17:09 24s
Merge pull request #9 from gg27fyla/master AutomaticBuild #152: Commit 243f153 pushed by conradhuebler
September 5, 2024 14:11 19m 5s master
master
September 5, 2024 14:11 19m 5s
some changes AutomaticBuild #151: Pull request #9 synchronize by gg27fyla
September 5, 2024 14:10 12s gg27fyla:master
gg27fyla:master
September 5, 2024 14:10 12s
update md and xtb AutomaticBuild #150: Commit 07070b6 pushed by conradhuebler
September 5, 2024 14:01 19m 57s master
master
September 5, 2024 14:01 19m 57s
Merge pull request #8 from gg27fyla/master AutomaticBuild #149: Commit 703d340 pushed by conradhuebler
June 21, 2024 09:21 17m 15s master
master
June 21, 2024 09:21 17m 15s
Dipole Scaling Calculation AutomaticBuild #148: Pull request #8 synchronize by gg27fyla
June 21, 2024 09:18 11s gg27fyla:master
gg27fyla:master
June 21, 2024 09:18 11s
Dipole Scaling Calculation AutomaticBuild #147: Pull request #8 synchronize by gg27fyla
June 21, 2024 08:47 12s gg27fyla:master
gg27fyla:master
June 21, 2024 08:47 12s
more mtd AutomaticBuild #146: Commit 93916d8 pushed by conradhuebler
June 8, 2024 18:05 16m 17s master
master
June 8, 2024 18:05 16m 17s
readme and metadynamics AutomaticBuild #145: Commit 37fabfb pushed by conradhuebler
June 7, 2024 19:36 16m 54s master
master
June 7, 2024 19:36 16m 54s
make d3 optional again AutomaticBuild #144: Commit dabc733 pushed by conradhuebler
May 28, 2024 21:37 17m 46s master
master
May 28, 2024 21:37 17m 46s
the memory leak is left for later AutomaticBuild #143: Commit 089b135 pushed by conradhuebler
April 7, 2024 21:51 16m 29s master
master
April 7, 2024 21:51 16m 29s
Merge branch 'master' of github.com:conradhuebler/curcuma AutomaticBuild #142: Commit a16e1cf pushed by conradhuebler
March 26, 2024 21:58 17m 13s master
master
March 26, 2024 21:58 17m 13s
init (#7) AutomaticBuild #141: Commit 09cc934 pushed by conradhuebler
March 22, 2024 12:31 16m 1s master
master
March 22, 2024 12:31 16m 1s
some fixes and changes AutomaticBuild #139: Commit e91226a pushed by conradhuebler
March 22, 2024 11:46 17m 45s master
master
March 22, 2024 11:46 17m 45s
replace old uff with new uff AutomaticBuild #138: Commit 827d2f5 pushed by conradhuebler
March 13, 2024 23:25 16m 55s master
master
March 13, 2024 23:25 16m 55s
replace some vector/array matrices with eigen matrices AutomaticBuild #137: Commit a32acc5 pushed by conradhuebler
March 5, 2024 22:23 17m 28s master
master
March 5, 2024 22:23 17m 28s
dtemplate reorder method AutomaticBuild #136: Commit ac521c4 pushed by conradhuebler
February 26, 2024 23:06 17m 20s master
master
February 26, 2024 23:06 17m 20s
update ff, and essential step for rmsd atom indices permutation AutomaticBuild #135: Commit 14e5df1 pushed by conradhuebler
February 23, 2024 23:28 16m 20s master
master
February 23, 2024 23:28 16m 20s
more on forcefield AutomaticBuild #134: Commit c3f6aa5 pushed by conradhuebler
February 18, 2024 22:37 12m 59s master
master
February 18, 2024 22:37 12m 59s
load mol2 files, fix opt before md AutomaticBuild #133: Commit 97a091f pushed by conradhuebler
February 11, 2024 21:39 14m 6s master
master
February 11, 2024 21:39 14m 6s
stop md if there are too many errors AutomaticBuild #132: Commit 3309893 pushed by conradhuebler
January 30, 2024 22:06 12m 53s master
master
January 30, 2024 22:06 12m 53s
update rattle and com during md AutomaticBuild #131: Commit d109900 pushed by conradhuebler
January 25, 2024 23:19 14m 34s master
master
January 25, 2024 23:19 14m 34s
Merge branch 'master' into lbfgs and update hessian/opt AutomaticBuild #130: Commit 989c1cc pushed by conradhuebler
January 7, 2024 23:03 12m 44s master
master
January 7, 2024 23:03 12m 44s
add harmonic and logfermi (WIP) wall potential to md calculation AutomaticBuild #129: Commit e20b4c9 pushed by conradhuebler
January 4, 2024 23:12 12m 50s master
master
January 4, 2024 23:12 12m 50s
use partial charges to calculate dipole moment + atom-wise scaling AutomaticBuild #128: Commit b921623 pushed by conradhuebler
December 31, 2023 23:19 12m 19s master
master
December 31, 2023 23:19 12m 19s