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Author	SHA1	Message	Date
Ole Schütt	6b911199d4	Update URL for submodule fprettify	2024-09-09 14:50:11 +02:00
Ole Schütt	d9e473979e	Cut release version 2023.1	2022-12-31 11:16:57 +01:00
Alfio Lazzaro	b888bd8a0a	Update DBCSR	2022-12-28 23:13:47 +01:00
Alfio Lazzaro	2f44d443e2	Remove old Daint GPU-MC performance and Swan CCE tests	2022-12-28 23:13:47 +01:00
Matthias Krack	3169bf56b7	Sync arch files with toolchain	2022-12-26 17:09:17 +01:00
Ole Schütt	087a370e48	Touch up benchmarks/QS_low_scaling_postHF/README.md	2022-12-26 17:07:07 +01:00
Ole Schütt	0e3ee1db6e	Toolchain: Download GCC prerequisites from cp2k.org	2022-12-26 16:57:22 +01:00
Ole Schütt	b97619e2d0	Toolchain: Upgrade to ELPA 2022.11.001	2022-12-26 15:47:26 +01:00
Ole Schütt	05f53a495c	DBT: Fix uninitialized values in batched contraction	2022-12-26 12:13:51 +01:00
Ole Schütt	d9506c3b8c	Revert "Updating SIRIUS to latest version" ... This reverts commit 219e4046ec.	2022-12-26 12:13:38 +01:00
Juerg Hutter	2216e2348d	LnPP2 from Junbo Lu <lujunbo15@gmail.com> (#2475) ... * LnPP2 update * LnPP2 Pseudopotentials and regtest	2022-12-23 12:58:57 +01:00
abussy	a7d57e0a50	Fix dashboard (HFX RTP)	2022-12-23 10:42:49 +01:00
abussy	b3e0832a04	Added low-scaling post-HF gradient benchmarks	2022-12-23 09:43:40 +01:00
Juerg Hutter	e8639a44ba	New set of PP and basis sets for Lanthanides (#2472)	2022-12-22 16:59:22 +01:00
abussy	671523f8fd	RTP| avoid recomputing HFX integrals if ions are fixed	2022-12-22 14:19:44 +01:00
Ole Schütt	f76a004033	Remove unused autotools build system	2022-12-22 11:12:38 +01:00
Matthias Krack	11d75420a6	Include plumed into Darwin arm64 test (Apple M1)	2022-12-21 23:21:33 +01:00
Matthias Krack	0389982c0e	Update arch files (#2467)	2022-12-21 16:01:52 +01:00
Matthias Krack	dfa21c5323	mpich 3.4.3 -> 4.0.3	2022-12-21 15:11:49 +01:00
Matthias Krack	a8fdff0941	plumed 2.8.0 -> 2.8.1	2022-12-21 15:11:49 +01:00
Matthias Krack	bc9d17927a	cmake 3.24.2 -> 3.25.1	2022-12-21 15:11:49 +01:00
Dr. Mathieu Taillefumier	219e4046ec	Updating SIRIUS to latest version ... - series of hotfix for sirius including U+V, etc... Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr>	2022-12-21 11:02:53 +01:00
Matthias Krack	2d9c002cd0	Adjust tolerance	2022-12-21 10:22:47 +01:00
Harald Forbert	59c228ac05	fix extrapolation reporting bug in NNPs [lduran]	2022-12-20 14:51:57 +01:00
abussy	6d2808e36d	Fix OpenMPI toolchain	2022-12-20 12:38:41 +01:00
Frederick Stein	4989f366a7	Remove missing mentions of mpi2 or mpi3	2022-12-19 14:36:07 +01:00
Matthias Krack	0f4c3be663	Relocate shift	2022-12-16 16:54:04 +01:00
Matthias Krack	3dc8098074	Revise processing of -j flag ... - Accept only integer numbers for -j flag - Allow for -j as standalone flag	2022-12-16 16:54:04 +01:00
Matthias Krack	399e6db9ee	Initialize logical variables	2022-12-15 17:57:19 +01:00
Matthias Krack	4f5dc21076	Allow to limit the number of tasks for the toolchain build	2022-12-15 16:23:42 +01:00
Matthias Krack	7c2cbadb1d	Introduce force field database for Fist	2022-12-14 17:05:33 +01:00
Frederick Stein	77551afa67	Fix dashboard	2022-12-14 15:25:49 +01:00
Frederick Stein	ee2fa200d3	Fix a few missing symbols	2022-12-14 11:42:08 +01:00
Frederick Stein	09b7866876	Refactor MPI file handle	2022-12-14 11:42:08 +01:00
Frederick Stein	eb42053dfb	Refactor MPI window handle	2022-12-14 11:42:08 +01:00
Frederick Stein	1384917690	Refactor MPI request handle	2022-12-14 11:42:08 +01:00
Frederick Stein	85c589ea79	Replace an isendrecv/waitall sequence with the corresponding blocking call	2022-12-14 11:42:08 +01:00
Frederick Stein	a093d8aa37	Refactor comparison operators for mp_comm_type	2022-12-14 11:42:08 +01:00
Frederick Stein	e9b55358bc	Refactor mp_comm_* constants	2022-12-14 11:42:08 +01:00
Frederick Stein	a835182e4d	Refactor communicator handle, works with sdbg	2022-12-14 11:42:08 +01:00
Matthias Krack	385cb981c5	Add patch for missing comma at end of line in mgga_xc_b97mv.c	2022-12-14 11:31:26 +01:00
Matthias Krack	dcdcc0020b	Remove warning because the check is now performed all keywords	2022-12-14 11:31:26 +01:00
Matthias Krack	63b680d741	Print warning until the LIBXC issue is resolved	2022-12-14 11:31:26 +01:00
Matthias Krack	c43c51352d	Ensure keyword names of non-zero string length	2022-12-14 11:31:26 +01:00
Matthias Krack	a251e6edb5	Ensure section names of non-zero string length	2022-12-14 11:31:26 +01:00
Matthias Krack	6de0890b43	Rellocate USE statement	2022-12-14 11:31:26 +01:00
Matthias Krack	f2b21f0ca0	Check for LIBXC parameter names of zero-string length	2022-12-14 11:31:26 +01:00
Frederick Stein	0a22203fba	Enforce blocksize to be the power of 2 if we work with ELPA	2022-12-13 16:42:31 +01:00
Matthias Krack	6122b45f04	Filter empty keywords	2022-12-13 14:17:09 +01:00
Matthias Krack	f5c3e5700f	Update arch files (ELPA)	2022-12-13 13:55:56 +01:00