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Log of /trunk/scripts
Revision 279 - Directory Listing Modified Wed Jun 27 20:30:08 2018 UTC (5 years, 11 months ago) by baaden Copied from: scripts revision 278 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 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 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 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 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 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 little bug in FINAL.sh Revision 250 - Directory Listing Modified Wed Apr 18 13:48:38 2018 UTC (6 years, 1 month ago) by tsscds Original Path: scripts remove u from gaussian calc Revision 245 - Directory Listing Modified Fri Mar 16 20:16:05 2018 UTC (6 years, 2 months ago) by tsscds Original Path: scripts Changed utils.sh to handle diff types of nodes in the same partition Revision 242 - Directory Listing Modified Wed Feb 21 19:24:04 2018 UTC (6 years, 3 months ago) by tsscds Original Path: scripts removed zenity check in llcalcs and window Revision 241 - Directory Listing Modified Wed Feb 21 14:03:50 2018 UTC (6 years, 3 months ago) by tsscds Original Path: scripts inter=0 in assoc calcs in tsscds.sh Revision 240 - Directory Listing Modified Tue Feb 20 13:02:13 2018 UTC (6 years, 3 months ago) by tsscds Original Path: scripts bug in kinetics.sh Revision 239 - Directory Listing Modified Fri Feb 16 16:59:46 2018 UTC (6 years, 3 months ago) by tsscds Original Path: scripts little bug in conf_isomer_ts.sh Revision 235 - Directory Listing Modified Fri Dec 29 17:02:09 2017 UTC (6 years, 5 months ago) by tsscds Original Path: scripts change in tsscds.sh to conform with new mopacl Revision 234 - Directory Listing Modified Fri Dec 29 16:26:49 2017 UTC (6 years, 5 months ago) by tsscds Original Path: scripts new mopacl Revision 232 - Directory Listing Modified Tue Dec 19 18:40:37 2017 UTC (6 years, 5 months ago) by tsscds Original Path: scripts freq from tsdir in irc_analysis & bc in kmc.sh Revision 230 - Directory Listing Modified Tue Dec 5 12:25:36 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts supressed min0 keyword Revision 229 - Directory Listing Modified Mon Dec 4 18:49:13 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts sel_mol Revision 228 - Directory Listing Modified Mon Dec 4 17:48:33 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts added min0 keyword Revision 227 - Directory Listing Modified Mon Dec 4 14:35:15 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts 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 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 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 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 corrected bug in IRC_ANALYSIS.sh Revision 221 - Directory Listing Modified Wed Nov 22 16:25:28 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts change in abort.sh Revision 220 - Directory Listing Modified Wed Nov 22 15:43:02 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts abort implementation in several scripts Revision 219 - Directory Listing Modified Wed Nov 22 15:34:24 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts new abort script Revision 218 - Directory Listing Modified Wed Nov 22 09:39:13 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts 0.2 instead of .2 in utils.sh Revision 215 - Directory Listing Modified Fri Nov 17 09:30:03 2017 UTC (6 years, 6 months ago) by tsscds Original Path: scripts 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 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 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 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 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 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 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 added CONN or DISCONN to the last column of RXNet.cg Revision 195 - Directory Listing Modified Thu Oct 26 11:42:55 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts mopac reference changed Revision 193 - Directory Listing Modified Mon Oct 23 13:24:14 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts bug in final.sh Revision 192 - Directory Listing Modified Thu Oct 19 06:24:32 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts forgot to add slurm_settings_ft2 Revision 191 - Directory Listing Modified Thu Oct 19 06:04:22 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts added flexibility in sbatch scripts Revision 190 - Directory Listing Modified Thu Oct 19 06:00:50 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts slurm_settings_ft2.sh added Revision 189 - Directory Listing Modified Thu Oct 19 05:42:27 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts bug in get_minn.sh Revision 186 - Directory Listing Modified Wed Oct 18 11:09:18 2017 UTC (6 years, 7 months ago) by tsscds Original Path: scripts 2018 instead of 1.1 Revision 183 - Directory Listing Modified Wed Oct 11 06:58:30 2017 UTC (6 years, 8 months ago) by tsscds Original Path: scripts 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 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 changes in ft2 default options and more Revision 179 - Directory Listing Modified Tue Sep 26 11:44:34 2017 UTC (6 years, 8 months ago) by tsscds Original Path: scripts setting max value for emin0 and emax0 Revision 178 - Directory Listing Modified Thu Sep 7 16:35:17 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts bug in tsscds with external Revision 177 - Directory Listing Modified Wed Sep 6 04:35:16 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts make llcalcs and hlcalcs compatible with nohup Revision 176 - Directory Listing Modified Tue Sep 5 15:17:47 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts in track_view little change Revision 175 - Directory Listing Modified Fri Sep 1 11:13:44 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts bug in simplifyRXN Revision 174 - Directory Listing Modified Fri Sep 1 04:28:35 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts 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 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 bugs in drop tables Revision 171 - Directory Listing Modified Thu Aug 31 16:11:27 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts improved utils.sh Revision 170 - Directory Listing Modified Thu Aug 31 15:47:25 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts 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 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 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 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 improved get_minfminf Revision 165 - Directory Listing Modified Wed Aug 30 13:45:52 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts improved zenity Revision 164 - Directory Listing Modified Wed Aug 30 12:30:50 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts hlcalcs no err_report Revision 163 - Directory Listing Modified Wed Aug 30 12:03:51 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts zenity window changed Revision 162 - Directory Listing Modified Wed Aug 30 11:42:16 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts 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 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 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 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 g09 input files in sqlite3 Revision 157 - Directory Listing Modified Tue Aug 29 07:05:05 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts utils.sh Revision 156 - Directory Listing Modified Tue Aug 29 06:46:36 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts change in utils.sh Revision 154 - Directory Listing Modified Mon Aug 28 14:02:14 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts printf in KMC.sh Revision 153 - Directory Listing Modified Mon Aug 28 08:34:35 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts stderr or zenity Revision 152 - Directory Listing Modified Mon Aug 28 08:15:47 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts utils.sh Revision 150 - Directory Listing Modified Mon Aug 28 07:55:40 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts change in kmc format problem Revision 149 - Directory Listing Modified Mon Aug 28 07:45:54 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts zenity with progress bar Revision 147 - Directory Listing Modified Fri Aug 25 07:09:09 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts erange and trange automated Revision 146 - Directory Listing Modified Mon Aug 14 15:09:41 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts little bug get_minn Revision 145 - Directory Listing Modified Mon Aug 14 15:07:14 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts little bug in readhl Revision 144 - Directory Listing Modified Mon Aug 14 14:58:57 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts little bug in get_minn Revision 143 - Directory Listing Modified Mon Aug 14 14:51:50 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts KMC.sh Revision 142 - Directory Listing Modified Mon Aug 14 13:47:49 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts small change plot_relevant Revision 141 - Directory Listing Modified Mon Aug 14 13:34:38 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts simplified input Revision 140 - Directory Listing Modified Mon Aug 14 05:25:51 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts simplified input files Revision 138 - Directory Listing Modified Mon Aug 14 05:13:07 2017 UTC (6 years, 9 months ago) by tsscds Original Path: scripts improved kinetics Revision 136 - Directory Listing Modified Sat Aug 12 07:29:06 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts improved track.db Revision 134 - Directory Listing Modified Wed Aug 9 05:29:21 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 rm sprint.out in compare_frags Revision 129 - Directory Listing Modified Tue Aug 8 09:18:13 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts Revision 128 - Directory Listing Modified Tue Aug 8 09:04:01 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts added population.gnu Revision 127 - Directory Listing Modified Tue Aug 8 07:53:51 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts no precise in irc.sh Revision 126 - Directory Listing Modified Tue Aug 8 07:24:23 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts changes in final and FINAL to print kinetics file Revision 125 - Directory Listing Modified Tue Aug 8 06:50:27 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts recalc=1 precise in irc.sh and cycles=5000 in freq_template1 Revision 124 - Directory Listing Modified Tue Aug 8 06:46:15 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts shebag in thermochem.py Revision 120 - Directory Listing Modified Sun Aug 6 06:17:35 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts comparison of q and m in compare_frags Revision 119 - Directory Listing Modified Fri Aug 4 13:23:15 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts little changes Revision 118 - Directory Listing Modified Fri Aug 4 13:03:56 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts reminesence of rxyz in PRODs Revision 117 - Directory Listing Modified Fri Aug 4 12:57:40 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts removing error.log files Revision 116 - Directory Listing Modified Fri Aug 4 12:47:24 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts little changes Revision 115 - Directory Listing Modified Fri Aug 4 10:16:49 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts factor in kinetcis Revision 114 - Directory Listing Modified Fri Aug 4 10:13:41 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts factor in kinetics Revision 113 - Directory Listing Modified Fri Aug 4 10:00:43 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 bug in compare_frags Revision 111 - Directory Listing Modified Fri Aug 4 08:53:30 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts bug in thermochem Revision 110 - Directory Listing Modified Fri Aug 4 08:36:22 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 Revision 108 - Directory Listing Modified Fri Aug 4 07:40:38 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts little change in irc.sh Revision 107 - Directory Listing Modified Fri Aug 4 07:22:10 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts changes Revision 106 - Directory Listing Modified Fri Aug 4 06:03:16 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 including kinetics and compare_frags and avoigin repeting calcs in PRODs.sh Revision 104 - Directory Listing Modified Tue Aug 1 06:40:30 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts improved printout of screening Revision 103 - Directory Listing Modified Sun Jul 30 09:06:01 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts new tutorial in docs and little changes Revision 102 - Directory Listing Modified Sun Jul 30 07:08:32 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts improving scripts Revision 101 - Directory Listing Modified Sat Jul 29 12:39:13 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts updated select.sh and README Revision 100 - Directory Listing Modified Thu Jul 27 14:56:31 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts included mopac as ref Revision 99 - Directory Listing Modified Thu Jul 27 14:06:09 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts some changes to avoid crashing when min opt fails at ll Revision 97 - Directory Listing Modified Wed Jul 26 12:54:37 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts update screening Revision 95 - Directory Listing Modified Wed Jul 26 12:32:37 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts screening printout improved Revision 94 - Directory Listing Modified Wed Jul 26 11:29:43 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts revert.sh Revision 91 - Directory Listing Modified Wed Jul 26 09:49:31 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts migration of rxyz to sqlite3 tables at hl also Revision 89 - Directory Listing Modified Mon Jul 24 14:41:08 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts sqlite3 employed instead of rxyz at ll completed Revision 88 - Directory Listing Modified Sun Jul 23 18:31:27 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts start including sqlite Revision 87 - Directory Listing Modified Sun Jul 23 11:14:50 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts bug in IRC.sh and MIN.sh Revision 86 - Directory Listing Modified Sun Jul 23 08:03:39 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts improved llcalcs.sh gui Revision 85 - Directory Listing Modified Sun Jul 23 07:08:06 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts gui for llcalcs.sh Revision 84 - Directory Listing Modified Sun Jul 23 05:37:56 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 sqlite3 only for track. back to tslistll Revision 82 - Directory Listing Modified Fri Jul 21 20:36:05 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts little changes Revision 81 - Directory Listing Modified Fri Jul 21 18:44:50 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 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 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 test en TS.sh Revision 77 - Directory Listing Modified Fri Jul 21 13:09:41 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts nada Revision 75 - Directory Listing Modified Tue Jul 18 08:06:33 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 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 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 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 changes in finals Revision 70 - Directory Listing Modified Mon Jul 17 14:29:39 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts little changes to final.sh Revision 69 - Directory Listing Modified Mon Jul 17 13:45:39 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts llcalcs small change Revision 68 - Directory Listing Modified Mon Jul 17 13:18:44 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 mistakes in rxn and RXN Revision 66 - Directory Listing Modified Mon Jul 17 12:36:21 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts corrected minor mistakes Revision 65 - Directory Listing Modified Mon Jul 17 11:54:18 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts 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 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 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 new script to include conf_iso_ts Revision 60 - Directory Listing Modified Mon Jul 17 05:39:07 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts new script to avoid dependencies on mop files Revision 59 - Directory Listing Modified Mon Jul 17 05:20:43 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts little mistake in final.sh Revision 58 - Directory Listing Modified Sat Jul 15 06:44:07 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts added to FINAL_LL_ folder name Revision 57 - Directory Listing Modified Sat Jul 15 05:43:40 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts small change to utils.sh Revision 56 - Directory Listing Modified Sat Jul 15 05:36:09 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts changing sel_mol Revision 55 - Directory Listing Modified Sat Jul 15 05:23:17 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts changes in final.sh Revision 53 - Directory Listing Modified Fri Jul 14 20:33:40 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts working on final.sh Revision 52 - Directory Listing Modified Fri Jul 14 18:22:45 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts changes in get_NM_mopac.sh Revision 51 - Directory Listing Modified Fri Jul 14 15:23:16 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts new stuff Revision 50 - Directory Listing Modified Fri Jul 14 14:30:34 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts more changes in final.sh Revision 49 - Directory Listing Modified Fri Jul 14 13:29:49 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts changes in final.sh Revision 48 - Directory Listing Modified Fri Jul 14 13:08:29 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts working on final.sh Revision 47 - Directory Listing Modified Fri Jul 14 11:23:06 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts reading molecule.xyz well Revision 46 - Directory Listing Modified Fri Jul 14 11:14:31 2017 UTC (6 years, 10 months ago) by tsscds Original Path: scripts changes in PRODs.sh Revision 44 - Directory Listing Modified Thu Jul 13 15:30:52 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts Included Barnes suggesting of flock in tsscds.sh and format changes Revision 43 - Directory Listing Modified Fri Jun 30 13:51:02 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts 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 modified to make g09 work ok in ft2 Revision 41 - Directory Listing Modified Wed Jun 28 18:26:45 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts included plot_relevant.sh in llcalcs.sh Revision 40 - Directory Listing Modified Wed Jun 28 15:55:49 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts more traps Revision 39 - Directory Listing Modified Wed Jun 28 15:36:50 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts more traps Revision 38 - Directory Listing Modified Wed Jun 28 13:47:47 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts Clean exit of scripts with traps Revision 37 - Directory Listing Modified Wed Jun 28 09:56:44 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts more functions included in utils.sh Revision 36 - Directory Listing Modified Wed Jun 28 09:14:01 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts nothing has been done Revision 35 - Directory Listing Modified Fri Jun 23 11:49:49 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts define e0 correctly in tsscds.sh Revision 34 - Directory Listing Modified Thu Jun 22 16:29:19 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts 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 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 files named as tmp* Revision 31 - Directory Listing Modified Thu Jun 22 13:05:03 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts minor modifications Revision 30 - Directory Listing Modified Thu Jun 22 10:00:56 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts 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 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 updated some scripts Revision 25 - Directory Listing Modified Wed Jun 21 15:25:57 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts more stuff into variables Revision 24 - Directory Listing Modified Wed Jun 21 11:34:40 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts changed various scripts to keep on moving stuff from files to variables in bash Revision 23 - Directory Listing Modified Wed Jun 21 05:05:30 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts temp now supports a range of T (in K) Revision 22 - Directory Listing Modified Tue Jun 20 16:11:39 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts new stuff in variables Revision 21 - Directory Listing Modified Tue Jun 20 16:01:06 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts putting stuff in variables instead of files in main script Revision 17 - Directory Listing Modified Tue Jun 20 13:53:04 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts change in createthdist.sh Revision 12 - Directory Listing Modified Tue Jun 20 07:03:13 2017 UTC (6 years, 11 months ago) by baaden Original Path: scripts cambio de bin_SCRIPTS a dist_bin_SCRIPTS en scripts Revision 5 - Directory Listing Modified Mon Jun 19 13:48:24 2017 UTC (6 years, 11 months ago) by tsscds Original Path: scripts cambie ligeramente runGP.sh y runjob.sh Revision 4 - Directory Listing Modified Mon Jun 19 10:49:20 2017 UTC (6 years, 11 months ago) by baaden Original Path: scripts Copied from: bin revision 3 autoconfiscating mostly done Revision 2 - Directory Listing Modified Wed Jun 14 08:54:54 2017 UTC (6 years, 11 months ago) by tsscds Original Path: bin corregidos algunos bugs en kmc.sh KMC.sh y get_freq Revision 1 - Directory Listing Added Tue Jun 13 20:26:10 2017 UTC (6 years, 11 months ago) by baaden Original Path: bin the very fist check in
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