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93 commits

Author SHA1 Message Date
Ole Schütt
3d0b1c90e6 Tests: Convert TEST_TYPES to matchers.py 2025-03-01 19:07:38 +01:00
Matthias Krack
49c4610f92 Reduce test output sizes 2024-05-25 05:40:22 +02:00
Ole Schütt
2b6ea54d62 Format all input files 2023-12-18 22:41:19 +01:00
Ole Schuett
b0e0e430d9 Reduce output of 2gly_IT-NEB-CV.inp 2023-05-12 16:58:05 +02:00
Matthias Krack
1a75dec85f Keep the restart file; lower print level 2023-05-05 13:57:58 +02:00
Matthias Krack
ebc6796736 Reduce test output 2023-05-05 13:57:58 +02:00
Ole Schütt
6a330cddb3 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
Ole Schütt
a42c4d12de do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
Ole Schütt
1eb8f5e7a1 Prettify TEST_FILES 2018-10-10 21:23:50 +02:00
Ole Schütt
e3c00d1234 adjust tolerances 
svn-origin-rev: 18429
 2018-05-16 17:52:10 +00:00
Joost VandeVondele
3554a7b496 adjust tol for -march=i686 
svn-origin-rev: 15877
 2015-09-11 06:15:22 +00:00
Joost VandeVondele
c8a8a61df9 adjust tol for -mno-sse2 
svn-origin-rev: 15876
 2015-09-11 06:14:45 +00:00
Ole Schütt
bb17fff6cb prettify TEST_FILES files 
svn-origin-rev: 15777
 2015-08-28 11:26:53 +00:00
Ole Schütt
12cb806831 Fix more regtest references 
svn-origin-rev: 15776
 2015-08-28 11:21:42 +00:00
Joost VandeVondele
139465cb69 adjust tol 
svn-origin-rev: 15611
 2015-07-16 12:13:04 +00:00
Andreas Glöß
08dc35fc2f Hardening tests. 
svn-origin-rev: 15590
 2015-07-14 08:45:01 +00:00
Joost VandeVondele
3ae075deb1 adjust tol 
svn-origin-rev: 15502
 2015-06-23 07:26:15 +00:00
Ole Schütt
b5f3e387bc Add fixed reference values to all stable regtests 
svn-origin-rev: 15422
 2015-06-12 17:08:00 +00:00
Joost VandeVondele
9544fcfd8d adjust tol, reorder tests. 
svn-origin-rev: 14874
 2014-12-19 19:06:05 +00:00
Joost VandeVondele
88681ef63f adjust tol 
svn-origin-rev: 14690
 2014-11-18 14:39:18 +00:00
Joost VandeVondele
ac1642923e more tol 
svn-origin-rev: 13991
 2014-05-18 11:23:30 +00:00
Matthias Krack
5c2f98038e Adjust tolerances 
svn-origin-rev: 13886
 2014-05-11 09:42:20 +00:00
Joost VandeVondele
d69df4ed5c more tol 
svn-origin-rev: 13765
 2014-04-11 08:07:38 +00:00
Joost VandeVondele
a0736409a7 more tol 
svn-origin-rev: 13668
 2014-03-11 11:17:44 +00:00
Joost VandeVondele
ea4b6ab011 further tol 
svn-origin-rev: 13405
 2013-12-05 13:28:43 +00:00
Joost VandeVondele
dc1adbb3ad more tol 
svn-origin-rev: 13393
 2013-12-03 15:46:56 +00:00
Joost VandeVondele
41ae35e22b adjust tol 
svn-origin-rev: 13388
 2013-12-03 13:43:13 +00:00
Joost VandeVondele
102d4eae2d adjust tol 
svn-origin-rev: 13381
 2013-12-03 07:48:49 +00:00
Joost VandeVondele
79867ee4ac Adjust tolerances 
svn-origin-rev: 13285
 2013-11-04 13:51:10 +00:00
Joost VandeVondele
e28b1455a4 furhter adjusted tolerances 
svn-origin-rev: 13141
 2013-09-14 12:23:15 +00:00
Joost VandeVondele
f97ca44443 adjusted tolerances for a number of tests 
svn-origin-rev: 13140
 2013-09-13 15:20:32 +00:00
Iain Bethune
e75f67c875 Initial pass of setting test tolerances (all > 1E-10), based on results of Linux-x86-64-gfortran.ssmp testing 
svn-origin-rev: 13092
 2013-08-21 12:44:35 +00:00
Matthias Krack
95926cb5d2 Further resets due to numerical noise 
svn-origin-rev: 12997
 2013-06-24 15:52:34 +00:00
Matthias Krack
bc2a04423c OpenMP parallelisation of Fist nonbonded interactions; reset various regtests due to numerical noise 
svn-origin-rev: 12996
 2013-06-24 13:49:39 +00:00
Florian Schiffmann
8aac9349ee slight change in optimization parameters improving curvy steps and bfgs 
svn-origin-rev: 12967
 2013-06-12 14:29:35 +00:00
Marcella Iannuzzi
dc32232873 INPUT CHANGED 
svn-origin-rev: 12708
 2013-02-13 16:11:05 +00:00
Joost VandeVondele
3a3b25f669 further resets 
svn-origin-rev: 12560
 2012-12-05 16:12:13 +00:00
Joost VandeVondele
3792b08da9 Replace quicksort with mergesort to avoid quadratic behavior in certain cases, e.g. merging of the indices of various threads in dbcsr (Ole Schuett). Many resets needed due to different order of the index result in case the values are equal. 
svn-origin-rev: 12559
 2012-12-05 12:47:34 +00:00
Florian Schiffmann
665ee28b35 bug fix for fixed atoms in BFGS parallel and tiny improvement on model hessian 
svn-origin-rev: 12470
 2012-10-26 13:05:28 +00:00
Teodoro Laino
13cea10e9a more numerics 
svn-origin-rev: 12460
 2012-10-20 11:34:00 +00:00
Florian Schiffmann
ac37bd81ba put in safe guard to stabilize model Hessian based BFGS 
svn-origin-rev: 12424
 2012-10-05 10:05:29 +00:00
Florian Schiffmann
3bdb776481 new BFGS with model Hessian, improved convergence. Changed BFGS defaults (trust radius, rfo optional) New cell optimizer TYPE DIRECT_CELL_OPT, doing coordinates and cell at the same type 
svn-origin-rev: 12232
 2012-05-29 10:25:09 +00:00
Matthias Krack
7c8e988d96 Remove cvs based tidy scripts. Similar svn based script clean_cwd.sh added (see cp2k/tools/). 
svn-origin-rev: 12089
 2011-12-12 15:23:26 +00:00
Jürg Hutter
4878e4098e Atomic energy and stress, currently only for force fields, 4 new regtests. 
reset 47 tests due to numerics


svn-origin-rev: 11552
 2011-07-27 08:36:34 +00:00
Matthias Krack
890c2ac5b7 Fix error check. 2 regtests reset. 
svn-origin-rev: 11148
 2011-03-31 10:25:29 +00:00
Teodoro Laino
1bb8aeac39 a more appropriate choice for PROJECT_NAME : use different ones unless a RESTART is 
in place.


svn-origin-rev: 10814
 2010-12-28 13:33:01 +00:00
Teodoro Laino
3c94866c41 fixing dependencies for new regtester: soon.. very soon.. 
svn-origin-rev: 10750
 2010-12-17 16:58:55 +00:00
Matthias Krack
dd12924e12 Bug fix: correct index 
svn-origin-rev: 10661
 2010-12-02 08:54:41 +00:00
Matthias Krack
5aa039bfd0 Enable Band (NEB) runs with the core-shell model 
svn-origin-rev: 10657
 2010-12-01 18:36:38 +00:00
Teodoro Laino
46dad20c38 Add dependcy tags and change project names (setup for a new regtester: to be committed soon) 
svn-origin-rev: 10582
 2010-11-22 17:01:09 +00:00