Ole Schütt
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3d0b1c90e6
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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Matthias Krack
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f76adaefd7
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Indent @-directives and set them upercase
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2024-01-16 16:23:54 +01:00 |
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Ole Schütt
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2b6ea54d62
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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Ole Schütt
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152324274f
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Remove/Rename/Tweak spurious input files
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2023-12-18 22:41:19 +01:00 |
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Ole Schütt
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6a330cddb3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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Ole Schütt
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a42c4d12de
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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Jürg Hutter
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e0901beed2
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Bug fix for atomic Slater density (Rustam Khaliullin)
Reset about 300 regtests.
svn-origin-rev: 18488
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2018-06-26 10:48:20 +00:00 |
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Ole Schütt
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bb17fff6cb
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prettify TEST_FILES files
svn-origin-rev: 15777
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2015-08-28 11:26:53 +00:00 |
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Ole Schütt
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12cb806831
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Fix more regtest references
svn-origin-rev: 15776
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2015-08-28 11:21:42 +00:00 |
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Ole Schütt
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7cd8a92f33
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Use file discovery mechanism for regtests
svn-origin-rev: 15328
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2015-05-21 06:59:41 +00:00 |
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Florian Schiffmann
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2c51da34b5
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bug fix for max_val generalized arnoldi
svn-origin-rev: 14856
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2014-12-17 09:57:46 +00:00 |
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Joost VandeVondele
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7d1f0ee2b3
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adjust tol
svn-origin-rev: 14842
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2014-12-13 08:34:30 +00:00 |
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Joost VandeVondele
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c6c56421b4
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adjust tol
svn-origin-rev: 14841
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2014-12-13 06:25:54 +00:00 |
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Florian Schiffmann
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f2592ce5ed
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reset missing files
svn-origin-rev: 14838
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2014-12-12 20:10:54 +00:00 |
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Florian Schiffmann
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8232519313
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new defaults for full_single inverse, improvements to Hotteling
svn-origin-rev: 14836
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2014-12-12 13:33:41 +00:00 |
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Florian Schiffmann
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cd0b6faac0
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reset tests
svn-origin-rev: 14808
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2014-12-04 19:52:54 +00:00 |
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Florian Schiffmann
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b8ff42180c
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improvements to full_single inverse and dbcsr_arnonldi, added generalized eigenvalue algorithm
svn-origin-rev: 14803
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2014-12-04 16:17:12 +00:00 |
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Joost VandeVondele
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8a79bb63d5
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adjust tol
svn-origin-rev: 14645
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2014-11-13 20:19:34 +00:00 |
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Joost VandeVondele
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cf40794a22
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adjust tol
svn-origin-rev: 14630
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2014-11-12 19:06:50 +00:00 |
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Florian Schiffmann
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859660ba8e
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Replace FULL_SINGLE_INVERSE with a new version not using diagonlization. Convergence should be similar at reduced cost. Resetting tests for FULL_SINGLE_INVERSE
svn-origin-rev: 14620
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2014-11-12 14:55:58 +00:00 |
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Joost VandeVondele
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cc1659fa0a
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speedup tamc regtest, use standard basis sets
svn-origin-rev: 14604
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2014-11-11 16:07:28 +00:00 |
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Ole Schütt
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5e3259dcd7
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Bugfix: qs_init() overwrites atomic mass read in by topology_control() e.g. from psf-files.
svn-origin-rev: 14243
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2014-09-02 12:17:04 +00:00 |
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Joost VandeVondele
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3e29d71d3b
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more tol
svn-origin-rev: 13988
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2014-05-18 10:05:08 +00:00 |
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Joost VandeVondele
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e28b1455a4
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furhter adjusted tolerances
svn-origin-rev: 13141
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2013-09-14 12:23:15 +00:00 |
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Iain Bethune
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cbe96acf07
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Second pass through tests tolerances for threaded builds. Sets large (1E-04) tolerances for some NMR tests
svn-origin-rev: 13098
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2013-08-26 16:01:37 +00:00 |
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Marcella Iannuzzi
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491cea74cc
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input changed
svn-origin-rev: 12713
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2013-02-14 16:32:28 +00:00 |
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Joost VandeVondele
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3792b08da9
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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
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2012-12-05 12:47:34 +00:00 |
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Teodoro Laino
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6ca068e697
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numerics + fix
svn-origin-rev: 12457
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2012-10-20 07:53:54 +00:00 |
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Matthias Krack
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78d3b77718
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Increase walltime for sdbg runs.
The walltime limit should be controlled by the regtest script anyway.
svn-origin-rev: 12353
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2012-09-04 07:47:13 +00:00 |
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Matthias Krack
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7c8e988d96
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Remove cvs based tidy scripts. Similar svn based script clean_cwd.sh added (see cp2k/tools/).
svn-origin-rev: 12089
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2011-12-12 15:23:26 +00:00 |
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Joost VandeVondele
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7219bc8374
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Change default REL_CUTOFF from 30Ry to 40Ry. Resets >500 regtests
svn-origin-rev: 11887
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2011-10-23 14:35:21 +00:00 |
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Teodoro Laino
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c6568190d8
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Temperature Accelerated Monte Carlo (Alin Marin Elena)
svn-origin-rev: 11860
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2011-10-18 06:33:08 +00:00 |
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