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24 commits

Author SHA1 Message Date
Ole Schütt
53d5369bef Tests: Rename some matchers 2025-03-08 12:10:39 +01:00
Ole Schütt
3d0b1c90e6 Tests: Convert TEST_TYPES to matchers.py 2025-03-01 19:07:38 +01:00
Ole Schütt
f9dfcfb887 TMC: Fix typo in keyword: GROUP_ANLYSIS_NR -> GROUP_ANALYSIS_NR 2025-02-17 23:19:11 +01:00
Ole Schütt
2b6ea54d62 Format all input files 2023-12-18 22:41:19 +01:00
Ole Schütt
6a330cddb3 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
Eisuke Kawashima
40b9ef4da9 Fix typo 2020-03-12 16:48:53 +01:00
Ole Schütt
a42c4d12de do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
Ole Schütt
a746631c39 Add reference values to TMC/regtest_ana_post_proc 2020-01-28 12:07:44 +01:00
Ole Schütt
1eb8f5e7a1 Prettify TEST_FILES 2018-10-10 21:23:50 +02:00
Joost VandeVondele
93bdfc83e3 correctly adjust tol 
svn-origin-rev: 16220
 2015-10-26 19:05:23 +00:00
Joost VandeVondele
90191461b1 adjust tol 
svn-origin-rev: 16217
 2015-10-26 16:38:14 +00:00
Ole Schütt
f0ea28cbd0 Add more fixed reference values to regtests 
svn-origin-rev: 15843
 2015-09-07 11:30:55 +00:00
Joost VandeVondele
2bfe67d926 adjust tol 
svn-origin-rev: 15821
 2015-09-05 07:57:00 +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
Mandes Schönherr
360f92fa64 reset the tmc analysis regtest for g(r) calculation due to the 
correction of its normalization


svn-origin-rev: 14210
 2014-08-21 08:45:50 +00:00
Mandes Schönherr
c4e1ca244f TMC analysis the missed change in the regtest file due to the restart 
file handling commit


svn-origin-rev: 13256
 2013-10-30 15:40:21 +00:00
Mandes Schönherr
f5a5f263e8 TMC correct the regtest file reset 
svn-origin-rev: 13234
 2013-10-24 09:18:28 +00:00
Mandes Schönherr
8da248d790 TMC: move type specification update 
- now the user can decide which move types are 
  performed within the NMC


svn-origin-rev: 13230
 2013-10-23 14:44:23 +00:00
Mandes Schönherr
c03292101f TMC: atom swap move implemented 
- the atom types to swap can be selected
  in the input file


svn-origin-rev: 13226
 2013-10-22 14:49:09 +00:00
Mandes Schönherr
9243970383 TMC changed molecule moves, now for variable molecule sizes 
- the proton reordering searches for molecules with 3 atoms to create a
  chain


svn-origin-rev: 13221
 2013-10-18 13:14:12 +00:00
Mandes Schönherr
c084c5b7b9 the changed TMC input files including new move specification 
svn-origin-rev: 13211
 2013-10-15 14:03:46 +00:00
Mandes Schönherr
68e609c7f8 TMC analysis regtest corrected 
svn-origin-rev: 13045
 2013-07-26 08:15:34 +00:00
Mandes Schönherr
3e8f1e59eb Tree Monte Carlo (TMC) integration in the trunk 
with source and regtest files


svn-origin-rev: 13005
 2013-06-26 12:29:34 +00:00