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 Log of /trunk/scripts/HLscripts
Revision 335 - Directory Listing Modified Mon Apr 15 09:29:48 2019 UTC (5 years, 1 month ago) by tsscds bug in get_energy_g09_MP2.sh Revision 319 - Directory Listing Modified Sun Mar 17 07:46:03 2019 UTC (5 years, 2 months ago) by tsscds changed final, FINAL and added nx.sh Revision 279 - Directory Listing Modified Wed Jun 27 20:30:08 2018 UTC (5 years, 11 months ago) by baaden move to trunk 1 Revision 275 - Directory Listing Modified Wed May 2 20:26:21 2018 UTC (6 years, 1 month ago) by tsscds Original Path: scripts/HLscripts added remove_ts & REMOVE_TS Revision 274 - Directory Listing Modified Tue May 1 19:15:33 2018 UTC (6 years, 1 month ago) by tsscds Original Path: scripts/HLscripts new thres for avg and bigerr in IRC & IRC_ANALYSIS Revision 273 - Directory Listing Modified Sat Apr 28 23:49:04 2018 UTC (6 years, 1 month ago) by tsscds Original Path: scripts/HLscripts more iters in plot_rel and PLOT_REL and bug in get_minfminr_g09 Revision 272 - Directory Listing Modified Sat Apr 28 17:49:28 2018 UTC (6 years, 1 month ago) by tsscds Original Path: scripts/HLscripts bugs in plot_relevant and PLOT_RELEVANT Revision 261 - Directory Listing Modified Fri Apr 27 13:19:20 2018 UTC (6 years, 1 month ago) by tsscds Original Path: scripts/HLscripts bug in makerxyz.sh Revision 260 - Directory Listing Modified Fri Apr 27 00:46:23 2018 UTC (6 years, 1 month ago) by tsscds Original Path: scripts/HLscripts little bug in FINAL.sh Revision 227 - Directory Listing Modified Mon Dec 4 14:35:15 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts final and FINAL Revision 226 - Directory Listing Modified Mon Dec 4 14:25:08 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts bug in final and FINAL Revision 224 - Directory Listing Modified Fri Nov 24 08:19:57 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts final and FINAL create now RXNet.rel Revision 223 - Directory Listing Modified Thu Nov 23 15:49:24 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts TS and MIN calculate only those TSs that did not crashed or finished well Revision 222 - Directory Listing Modified Thu Nov 23 06:56:43 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts corrected bug in IRC_ANALYSIS.sh Revision 220 - Directory Listing Modified Wed Nov 22 15:43:02 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts abort implementation in several scripts Revision 215 - Directory Listing Modified Fri Nov 17 09:30:03 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts bugs in sp calculation Revision 208 - Directory Listing Modified Tue Nov 14 16:16:02 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts/HLscripts final and FINAL Revision 205 - Directory Listing Modified Thu Nov 9 15:39:13 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts/HLscripts change in reduce_RXNet.py Revision 204 - Directory Listing Modified Thu Nov 9 15:22:26 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts/HLscripts TS.sh bug Revision 203 - Directory Listing Modified Thu Nov 9 10:02:50 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts/HLscripts TS.sh Revision 201 - Directory Listing Modified Thu Nov 9 09:56:39 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts/HLscripts reduce_RXNet.py introduced Revision 200 - Directory Listing Modified Thu Nov 9 09:56:17 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts/HLscripts reduce_RXNet.py introduced Revision 198 - Directory Listing Modified Wed Nov 8 08:05:45 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts/HLscripts added CONN or DISCONN to the last column of RXNet.cg Revision 191 - Directory Listing Modified Thu Oct 19 06:04:22 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts/HLscripts added flexibility in sbatch scripts Revision 183 - Directory Listing Modified Wed Oct 11 06:58:30 2017 UTC (6 years, 8 months ago) by tsscds Original Path: scripts/HLscripts en=100 now Revision 182 - Directory Listing Modified Tue Oct 10 16:12:27 2017 UTC (6 years, 8 months ago) by tsscds Original Path: scripts/HLscripts s12<10 now Revision 180 - Directory Listing Modified Mon Oct 9 06:27:38 2017 UTC (6 years, 8 months ago) by tsscds Original Path: scripts/HLscripts changes in ft2 default options and more Revision 177 - Directory Listing Modified Wed Sep 6 04:35:16 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts make llcalcs and hlcalcs compatible with nohup Revision 174 - Directory Listing Modified Fri Sep 1 04:28:35 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts bugs in PRODs and runTS Revision 173 - Directory Listing Modified Thu Aug 31 20:23:20 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts some bugs in hl scripts Revision 172 - Directory Listing Modified Thu Aug 31 16:19:25 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts bugs in drop tables Revision 170 - Directory Listing Modified Thu Aug 31 15:47:25 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts bug in gaussian and mopac tables Revision 169 - Directory Listing Modified Thu Aug 31 15:12:14 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts parallel shows numbers instead of file names and emaxts and emints removed Revision 168 - Directory Listing Modified Thu Aug 31 06:04:45 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts hlcalcs with improved gui Revision 167 - Directory Listing Modified Wed Aug 30 16:38:32 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts get_minfminr again Revision 166 - Directory Listing Modified Wed Aug 30 16:35:33 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts improved get_minfminf Revision 164 - Directory Listing Modified Wed Aug 30 12:30:50 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts hlcalcs no err_report Revision 162 - Directory Listing Modified Wed Aug 30 11:42:16 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts hlcalcs and tutorial Revision 161 - Directory Listing Modified Wed Aug 30 07:49:03 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts simplify tmp files Revision 160 - Directory Listing Modified Wed Aug 30 05:04:11 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts tables with inputs name is unique Revision 159 - Directory Listing Modified Tue Aug 29 15:30:17 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts rm -rf in plot_relevants Revision 158 - Directory Listing Modified Tue Aug 29 12:56:59 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts g09 input files in sqlite3 Revision 154 - Directory Listing Modified Mon Aug 28 14:02:14 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts printf in KMC.sh Revision 143 - Directory Listing Modified Mon Aug 14 14:51:50 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts KMC.sh Revision 141 - Directory Listing Modified Mon Aug 14 13:34:38 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts/HLscripts simplified input Revision 134 - Directory Listing Modified Wed Aug 9 05:29:21 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts bug in final and FINAL and print--> write in sprint Revision 133 - Directory Listing Modified Tue Aug 8 10:09:11 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts rm sprint.out in compare_frags Revision 128 - Directory Listing Modified Tue Aug 8 09:04:01 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts added population.gnu Revision 126 - Directory Listing Modified Tue Aug 8 07:24:23 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts changes in final and FINAL to print kinetics file Revision 120 - Directory Listing Modified Sun Aug 6 06:17:35 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts comparison of q and m in compare_frags Revision 118 - Directory Listing Modified Fri Aug 4 13:03:56 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts reminesence of rxyz in PRODs Revision 116 - Directory Listing Modified Fri Aug 4 12:47:24 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts little changes Revision 113 - Directory Listing Modified Fri Aug 4 10:00:43 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts bugs in PRODs and makerxyz Revision 112 - Directory Listing Modified Fri Aug 4 09:13:55 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts bug in compare_frags Revision 110 - Directory Listing Modified Fri Aug 4 08:36:22 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts bug in thermochem.py Revision 109 - Directory Listing Modified Fri Aug 4 07:56:57 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts Revision 107 - Directory Listing Modified Fri Aug 4 07:22:10 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts changes Revision 106 - Directory Listing Modified Fri Aug 4 06:03:16 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts new seed for srand and symm changed to avoid overprinting Revision 105 - Directory Listing Modified Thu Aug 3 07:30:57 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts including kinetics and compare_frags and avoigin repeting calcs in PRODs.sh Revision 102 - Directory Listing Modified Sun Jul 30 07:08:32 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts improving scripts Revision 99 - Directory Listing Modified Thu Jul 27 14:06:09 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts some changes to avoid crashing when min opt fails at ll Revision 91 - Directory Listing Modified Wed Jul 26 09:49:31 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts migration of rxyz to sqlite3 tables at hl also Revision 87 - Directory Listing Modified Sun Jul 23 11:14:50 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts bug in IRC.sh and MIN.sh Revision 84 - Directory Listing Modified Sun Jul 23 05:37:56 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts bug in conf_isomer_ts.sh and window.sh Revision 83 - Directory Listing Modified Sat Jul 22 19:27:45 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts sqlite3 only for track. back to tslistll Revision 81 - Directory Listing Modified Fri Jul 21 18:44:50 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts sqlite installed for tslist Revision 80 - Directory Listing Modified Fri Jul 21 13:31:53 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts g09 test in all HL scripts Revision 79 - Directory Listing Modified Fri Jul 21 13:19:41 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts adding g09_test.dat Revision 78 - Directory Listing Modified Fri Jul 21 13:17:36 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts test en TS.sh Revision 75 - Directory Listing Modified Tue Jul 18 08:06:33 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts changes in FINAL and PRODs Revision 74 - Directory Listing Modified Tue Jul 18 08:05:54 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts changes in FINAL and PRODs Revision 73 - Directory Listing Modified Mon Jul 17 19:14:22 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts some small changes Revision 72 - Directory Listing Modified Mon Jul 17 15:53:45 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts change in FINAL Revision 71 - Directory Listing Modified Mon Jul 17 14:47:58 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts changes in finals Revision 68 - Directory Listing Modified Mon Jul 17 13:18:44 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts cp instead of ln -s in FINAL folder Revision 67 - Directory Listing Modified Mon Jul 17 12:57:12 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts mistakes in rxn and RXN Revision 65 - Directory Listing Modified Mon Jul 17 11:54:18 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts little changes Revision 63 - Directory Listing Modified Mon Jul 17 10:57:58 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts changed get_NM_g09_molden.sh Revision 62 - Directory Listing Modified Mon Jul 17 08:14:29 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts FINAL.sh and dependencies Revision 61 - Directory Listing Modified Mon Jul 17 06:27:12 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts/HLscripts new script to include conf_iso_ts Revision 47 - Directory Listing Modified Fri Jul 14 11:23:06 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts reading molecule.xyz well Revision 46 - Directory Listing Modified Fri Jul 14 11:14:31 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts changes in PRODs.sh Revision 43 - Directory Listing Modified Fri Jun 30 13:51:02 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts pequeño cambio en runTS.sh runMIN.sh runIRC.sh Revision 42 - Directory Listing Modified Fri Jun 30 05:09:21 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts HLscripts modified to make g09 work ok in ft2 Revision 38 - Directory Listing Modified Wed Jun 28 13:47:47 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts Clean exit of scripts with traps Revision 34 - Directory Listing Modified Thu Jun 22 16:29:19 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts updated scripts Revision 33 - Directory Listing Modified Thu Jun 22 15:26:37 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts more tmp files in the HL scripts Revision 32 - Directory Listing Modified Thu Jun 22 14:17:59 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts files named as tmp* Revision 30 - Directory Listing Modified Thu Jun 22 10:00:56 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts SETUP to SOURCE and other stuff Revision 28 - Directory Listing Modified Thu Jun 22 07:41:32 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts new changes to scripts Revision 27 - Directory Listing Modified Thu Jun 22 06:33:16 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts updated some scripts Revision 24 - Directory Listing Modified Wed Jun 21 11:34:40 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts/HLscripts changed various scripts to keep on moving stuff from files to variables in bash Revision 12 - Directory Listing Modified Tue Jun 20 07:03:13 2017 UTC (6 years, 11 months ago) by baaden Original Path: scripts/HLscripts cambio de bin_SCRIPTS a dist_bin_SCRIPTS en scripts Revision 4 - Directory Listing Modified Mon Jun 19 10:49:20 2017 UTC (6 years, 11 months ago) by baaden Original Path: scripts/HLscripts autoconfiscating mostly done Revision 2 - Directory Listing Modified Wed Jun 14 08:54:54 2017 UTC (7 years ago) by tsscds Original Path: bin/HLscripts corregidos algunos bugs en kmc.sh KMC.sh y get_freq Revision 1 - Directory Listing Added Tue Jun 13 20:26:10 2017 UTC (7 years ago) by baaden Original Path: bin/HLscripts the very fist check in
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