Ticket List/Search - MolDS

ID		Última Atualização	Sumário	Dono	Relator	Tipo	Marcos	Prioridade	Gravidade	Estado	Resolução
31636	2013-07-01 11:48	2013-07-01 11:48	Set lower bound on RFO step	ktns	ktns	Bugs		6	6	Aberto	Nenhum
30862	2013-02-28 20:55	2013-12-19 10:47	Abort BFGS optimization if RFO scaling factor is too large	ktns	ktns	Patches	ver0.4.0	6	6	Aberto	Nenhum
30258	2012-12-04 22:26	2012-12-05 00:04	Buffer overrun in BFGS::UpdateHessian		ktns	Bugs		6	6	Aberto	Nenhum
32469	2013-11-22 02:30	2013-12-19 10:48	environmental point charges	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	5 - Medium	5 - Medium	Aberto	Nenhum
31814	2013-07-31 16:15	2014-04-24 19:19	MPI-parallelization	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	5 - Medium	7	Aberto	Nenhum
30948	2013-03-12 10:19	2013-03-12 10:19	CIS eigenstates input and output for restart		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
30947	2013-03-12 10:19	2013-03-12 10:19	MO input and output for restart		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
30262	2012-12-05 16:34	2012-12-05 16:34	Add dsymm routine into BLAS wrapper	ktns	ktns	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
30154	2012-11-20 01:07	2012-11-20 01:07	dos		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
30153	2012-11-20 01:04	2012-11-28 14:06	Boltzman-distributor	mikiya_fujii	mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
30041	2012-11-07 18:56	2012-11-07 18:56	Set a lower limit to a trust radius	ktns	ktns	Bugs		5 - Medium	6	Aberto	Nenhum
29966	2012-10-28 01:16	2012-10-28 01:16	One body electron currenty density		okymmolds	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
29964	2012-10-28 00:43	2012-10-28 00:59	Difference density at coordinate space		okymmolds	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
29957	2012-10-27 03:03	2012-10-27 03:07	Semiempirical UHF (CNDO and INDO)		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
29765	2012-10-06 18:16	2012-10-06 18:16	abort by using a input file constructed from arbitrary characters		okymmolds	Bugs		5 - Medium	5 - Medium	Aberto	Nenhum
29019	2012-07-17 15:59	2012-07-17 15:59	Segmentation fault with wrong coordinate format		ktns	Bugs		5 - Medium	5 - Medium	Aberto	Nenhum
28909	2012-07-03 19:15	2012-07-03 19:15	Center (origin) of dipole moment		mikiya_fujii	Bugs		5 - Medium	5 - Medium	Aberto	Nenhum
28794	2012-06-19 18:00	2012-06-19 18:00	IRC		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28793	2012-06-19 17:59	2012-06-19 17:59	Constrained SCF		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28792	2012-06-19 17:59	2012-10-02 22:36	Semiclassical method (NAHKO)		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28791	2012-06-19 17:58	2013-12-19 09:12	Semiclassical method (NASCO)	mikiya_fujii	mikiya_fujii	Feature Requests	ver0.4.0	5 - Medium	5 - Medium	Aberto	Nenhum
28790	2012-06-19 17:58	2012-06-19 17:58	Semiclassical method (Herman-Kluk)		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28789	2012-06-19 17:57	2012-06-19 17:58	Semiclassical method (IVR)		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28788	2012-06-19 17:57	2012-06-19 17:57	Geometrical constrain in opt, MD, and MC.		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28787	2012-06-19 17:55	2012-10-06 00:37	FMO	okymmolds	mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28786	2012-06-19 17:52	2012-06-19 17:52	opt to transition state		mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
28588	2012-05-31 10:08	2012-11-29 13:21	automake	ktns	mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Fixed
27464	2012-02-09 15:23	2012-11-28 14:07	Force calculated twice in RPMD	mikiya_fujii	mikiya_fujii	Bugs		5 - Medium	5 - Medium	Aberto	Nenhum
27097	2012-01-10 16:01	2012-11-28 14:08	Non-adiabtic RPMD	mikiya_fujii	mikiya_fujii	Feature Requests		5 - Medium	5 - Medium	Aberto	Nenhum
27054	2012-01-05 09:49	2012-11-28 14:08	Smart pointa	mikiya_fujii	mikiya_fujii	Patches		5 - Medium	5 - Medium	Aberto	Nenhum
31856	2013-08-08 19:14	2013-08-08 19:14	Refactor BFGS optimizer class		ktns	Bugs		4	4	Aberto	Nenhum
30562	2013-01-22 19:06	2013-01-22 19:06	Add dsyrk routine into BLAS wrapper	ktns	ktns	Patches		4	5 - Medium	Aberto	Nenhum
30234	2012-12-01 13:34	2012-12-01 13:34	Use BLAS routines in BFGS optimization	ktns	ktns	Patches		4	4	Aberto	Nenhum
29125	2012-07-27 08:30	2012-07-27 08:30	Use F,P as DIIS error vector for SCF		ktns	Patches		4	4	Aberto	Nenhum
29122	2012-07-27 01:56	2012-07-27 01:56	Create DIIS-clas for SCF		mikiya_fujii	Patches		4	4	Aberto	Nenhum
28774	2012-06-18 15:53	2012-06-18 15:53	Lowdin population analysis		mikiya_fujii	Feature Requests		4	4	Aberto	Nenhum
26390	2011-09-25 23:25	2012-11-28 14:07	Combine with OCTA/GOURMET	mikiya_fujii	mikiya_fujii	Feature Requests		4	5 - Medium	Aberto	Nenhum
31128	2013-04-10 10:06	2013-04-10 10:06	Use task OpenMP clause		ktns	Patches		3	5 - Medium	Aberto	Nenhum
31127	2013-04-10 09:30	2013-04-10 09:30	Use collapse OpenMP clause		ktns	Patches		3	5 - Medium	Aberto	Nenhum
30662	2013-02-02 11:12	2013-02-02 11:12	Make Atom::valence member variable to be const reference to static member variable		ktns	Patches		3	3	Aberto	Nenhum
30382	2012-12-27 15:23	2012-12-27 15:36	Remove -openmp2-report compiler flag	ktns	ktns	Patches		3	3	Aberto	Nenhum
29955	2012-10-27 02:46	2012-10-27 02:46	One body electron density at coordinate representation		okymmolds	Feature Requests		3	5 - Medium	Aberto	Nenhum
28921	2012-07-06 02:29	2012-10-06 03:40	velocity scaling in MD	okymmolds	mikiya_fujii	Feature Requests		3	3	Aberto	Nenhum
28915	2012-07-05 05:22	2012-07-16 17:08	GDIIS optimization algorithm	ktns	ktns	Patches		3	3	Aberto	Nenhum
26387	2011-09-25 23:20	2012-11-28 14:08	wiki(English)	mikiya_fujii	mikiya_fujii	Feature Requests		3	5 - Medium	Aberto	Nenhum
30358	2012-12-23 11:03	2012-12-23 11:03	Renaming function SatisfyConvergenceCriterion'		ktns	Patches		2	2	Aberto	Nenhum
28827	2012-06-22 15:42	2012-06-22 15:42	Golden section search algorithm		ktns	Patches		2	2	Aberto	Nenhum
28663	2012-06-07 22:54	2012-06-07 23:04	failure of correct end of directive		mikiya_fujii	Bugs		2	2	Aberto	Nenhum
30956	2013-03-14 02:31	2013-12-19 10:27	Use iterator in InputParser		ktns	Patches		1 - Lowest	1 - Lowest	Aberto	Nenhum

MolDS

Ticket List (49 matches)