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Author SHA1 Message Date
Matthias Krack
9597cebd70
Update URL for submodule fprettify 2024-09-04 12:11:16 +02:00
Ole Schütt
077bf32593 Cut release version 2024.1 2024-01-01 21:49:40 +01:00
Ole Schütt
b4a17a59ed update to 2024 2024-01-01 21:47:48 +01:00
Ole Schütt
c078969bf9 Manual: Touch up page names and titles 2023-12-28 14:29:43 +01:00
Ole Schütt
8a6106c582 Add missing initializer to post_scf_bandstructure_type 2023-12-28 14:29:33 +01:00
Ole Schütt
da658c245a Docker: Add workaround for pika thread binding 2023-12-28 12:13:37 +01:00
Ole Schütt
94ac44b96e Regtesting: Use --bind-to none by default 2023-12-28 12:13:37 +01:00
Jan Wilhelm
bf6c9a47c9
Print LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction) 2023-12-27 11:21:00 +01:00
Matthias Krack
ad61d0fb47 Update benchmark input (suppress abort) 2023-12-21 10:01:51 +01:00
Rocco Meli
d8a4189bb7
Docker: Speedup Spack build 2023-12-20 23:22:16 +01:00
Rocco Meli
afdde75240 cleanup old spack dockerfiles 2023-12-20 23:21:32 +01:00
abussy
fdb0e7a971 Clearer ECP gradient abort messages 2023-12-20 16:13:18 +01:00
Matthias Krack
7123f6cb95 OpenBLAS 0.3.24 -> 0.3.25 2023-12-19 21:52:42 +01:00
Matthias Krack
5e85b02138 CMake 3.27.6 -> 3.28.1 2023-12-19 18:08:12 +01:00
Ole Schütt
9dc68573fd Add 2b6ea5 to .git-blame-ignore-revs 2023-12-19 13:46:10 +01:00
abussy
7614adae79 Fix simplified ADMM input 2023-12-19 11:41:21 +01:00
Ole Schütt
2b6ea54d62 Format all input files 2023-12-18 22:41:19 +01:00
Ole Schütt
fafc0043f0 precommit: Add input file formatter 2023-12-18 22:41:19 +01:00
Ole Schütt
152324274f Remove/Rename/Tweak spurious input files 2023-12-18 22:41:19 +01:00
Ole Schütt
f30fb4db44 Remove abandoned Spack files 2023-12-18 22:40:52 +01:00
Rocco Meli
6ed950b3e6
Add experimental support for DLA-Future eigensolver 
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
 2023-12-18 20:42:36 +01:00
Matthias Krack
6157caa8a9 Recover original warning text and add hint to abort text 2023-12-17 19:06:15 +01:00
Matthias Krack
acfada4ef0 Print only a warning on SCF convergence failure when the run is terminated by an external request 2023-12-17 19:06:15 +01:00
abussy
4955cfc0d2 Put libgrpp calls in OMP CRITICAL 2023-12-15 16:14:35 +01:00
Ole Schütt
0dfeee1108 Drop support for NDEBUG 2023-12-15 15:31:33 +01:00
Taillefumier Mathieu
49d82271f9
Offload: Add support for MI300 and unified memory 2023-12-15 13:37:16 +01:00
Matthias Krack
9ae2c5d579 Switch to latest LIBGRPP version 2023-12-15 11:41:50 +01:00
Matthias Krack
c75b5083bd Ignore SCF convergence failure for H2O benchmark 
The old H2O benchmark files do not use an OUTER_SCF with OT which causes
that the first SCF iteration, e.g. already for H2O-32.inp, does not converge.
This convergence failure, however, causes now an program abort. The keyword
IGNORE_CONVERGENCE_FAILURE is added in order to recover the old behavior
and to keep the obtained timings comparable.
 2023-12-14 18:52:33 +01:00
Matthias Krack
459954f9c7 Format Quickstep H2O benchmark input files 2023-12-14 18:52:33 +01:00
Matthias Krack
c6730e7959 Fix toolchain rebuild of libgrpp 2023-12-13 19:46:20 +01:00
Matthias Krack
53bf3198f0 Update Piz Daint arch files (add libgrpp) 2023-12-13 16:53:32 +01:00
Frederick Stein
939f96457e
QMMM: Fix typos (#3166) 2023-12-13 16:38:12 +01:00
abussy
d9b93e4d3d Fix libgrpp coding convention dashboard 2023-12-13 16:34:01 +01:00
Andre Borrfors
c39adb1f1c small fix to printing E_DENSITY_CUBE%TOTAL_DENSITY 2023-12-13 14:51:20 +01:00
Matthias Krack
cddf79608f Update vim syntax file: include all alias names for keywords 
Get also rid of unnecessary repetitions
 2023-12-13 13:40:17 +01:00
Matthias Krack
d0d354228a Update Darwin arch files (add libgrpp) 2023-12-13 11:13:05 +01:00
Ole Schütt
7d8e3fba28 MC: Make code less depend on the order of input sections 2023-12-12 22:38:10 +01:00
Matthias Krack
472c987a54 Update vim syntax file generation 
- Recognize XCTYPE macro keyword
- Indent macro kewords like sections, keywords, and comments
- Indent body of @IF/@ENDIF block like &SECTION/&END
 2023-12-12 18:23:52 +01:00
Ole Schütt
47e8414d44 Docker: Copy logs into artifacts after failure 2023-12-12 18:09:04 +01:00
abussy
530e040ba0 Minor cosmetic changes 2023-12-12 16:21:41 +01:00
Matthias Krack
9f05a6a727 Update arch files: add libgrpp 2023-12-12 11:18:03 +01:00
Matthias Krack
f1c1858cfb Exclude libgrpp from gcc8 test 2023-12-12 10:28:18 +01:00
Matthias Krack
b7f057d21f Ignore SCF convergence for the new ECP test inputs 2023-12-11 18:10:45 +01:00
Matthias Krack
572501722d Relax SCF convergence threshold 2023-12-11 18:10:45 +01:00
Matthias Krack
6292a7e94e Use the same EPS_SCF for inner and outer SCF loop 2023-12-11 14:26:50 +01:00
Matthias Krack
eb79250fa7 Fix remaining issues missing in patch file 2023-12-11 14:26:50 +01:00
Matthias Krack
e430776491 Abort run by default on SCF convergence failure 
The new keyword IGNORE_CONVERGENCE_FAILURE can be set to obtain the old permissive behaviour.
It replaces the keyword NOTCONV_STOPALL which enforced until now the strict behaviour which is now the default.
 2023-12-11 14:26:50 +01:00
abussy
2b286a57fc Enabling calculations with ECPs (libgrpp library) 2023-12-11 14:21:29 +01:00
Ole Schütt
03c4f52a6f Manual: Migrate howto:gemc from wiki 2023-12-10 23:08:35 +01:00
Ole Schütt
dfb5a55ff3 Manual: Migrate howto:ipi from wiki (Orig. Author: Jinggang Lan) 2023-12-10 23:08:35 +01:00