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Log of /scripts
Revision 200 - Directory Listing Modified Thu Nov 9 09:56:17 2017 UTC (6 years, 6 months ago) by tsscds reduce_RXNet.py introduced Revision 198 - Directory Listing Modified Wed Nov 8 08:05:45 2017 UTC (6 years, 6 months ago) by tsscds 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 mopac reference changed Revision 193 - Directory Listing Modified Mon Oct 23 13:24:14 2017 UTC (6 years, 7 months ago) by tsscds bug in final.sh Revision 192 - Directory Listing Modified Thu Oct 19 06:24:32 2017 UTC (6 years, 7 months ago) by tsscds 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 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 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 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 2018 instead of 1.1 Revision 183 - Directory Listing Modified Wed Oct 11 06:58:30 2017 UTC (6 years, 7 months ago) by tsscds en=100 now Revision 182 - Directory Listing Modified Tue Oct 10 16:12:27 2017 UTC (6 years, 7 months ago) by tsscds s12<10 now Revision 180 - Directory Listing Modified Mon Oct 9 06:27:38 2017 UTC (6 years, 7 months ago) by tsscds 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 setting max value for emin0 and emax0 Revision 178 - Directory Listing Modified Thu Sep 7 16:35:17 2017 UTC (6 years, 8 months ago) by tsscds bug in tsscds with external Revision 177 - Directory Listing Modified Wed Sep 6 04:35:16 2017 UTC (6 years, 8 months ago) by tsscds make llcalcs and hlcalcs compatible with nohup Revision 176 - Directory Listing Modified Tue Sep 5 15:17:47 2017 UTC (6 years, 8 months ago) by tsscds in track_view little change Revision 175 - Directory Listing Modified Fri Sep 1 11:13:44 2017 UTC (6 years, 8 months ago) by tsscds bug in simplifyRXN Revision 174 - Directory Listing Modified Fri Sep 1 04:28:35 2017 UTC (6 years, 8 months ago) by tsscds bugs in PRODs and runTS Revision 173 - Directory Listing Modified Thu Aug 31 20:23:20 2017 UTC (6 years, 8 months ago) by tsscds 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 bugs in drop tables Revision 171 - Directory Listing Modified Thu Aug 31 16:11:27 2017 UTC (6 years, 9 months ago) by tsscds improved utils.sh Revision 170 - Directory Listing Modified Thu Aug 31 15:47:25 2017 UTC (6 years, 9 months ago) by tsscds 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 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 hlcalcs with improved gui Revision 167 - Directory Listing Modified Wed Aug 30 16:38:32 2017 UTC (6 years, 9 months ago) by tsscds get_minfminr again Revision 166 - Directory Listing Modified Wed Aug 30 16:35:33 2017 UTC (6 years, 9 months ago) by tsscds improved get_minfminf Revision 165 - Directory Listing Modified Wed Aug 30 13:45:52 2017 UTC (6 years, 9 months ago) by tsscds improved zenity Revision 164 - Directory Listing Modified Wed Aug 30 12:30:50 2017 UTC (6 years, 9 months ago) by tsscds hlcalcs no err_report Revision 163 - Directory Listing Modified Wed Aug 30 12:03:51 2017 UTC (6 years, 9 months ago) by tsscds zenity window changed Revision 162 - Directory Listing Modified Wed Aug 30 11:42:16 2017 UTC (6 years, 9 months ago) by tsscds hlcalcs and tutorial Revision 161 - Directory Listing Modified Wed Aug 30 07:49:03 2017 UTC (6 years, 9 months ago) by tsscds simplify tmp files Revision 160 - Directory Listing Modified Wed Aug 30 05:04:11 2017 UTC (6 years, 9 months ago) by tsscds 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 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 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 utils.sh Revision 156 - Directory Listing Modified Tue Aug 29 06:46:36 2017 UTC (6 years, 9 months ago) by tsscds change in utils.sh Revision 154 - Directory Listing Modified Mon Aug 28 14:02:14 2017 UTC (6 years, 9 months ago) by tsscds printf in KMC.sh Revision 153 - Directory Listing Modified Mon Aug 28 08:34:35 2017 UTC (6 years, 9 months ago) by tsscds stderr or zenity Revision 152 - Directory Listing Modified Mon Aug 28 08:15:47 2017 UTC (6 years, 9 months ago) by tsscds utils.sh Revision 150 - Directory Listing Modified Mon Aug 28 07:55:40 2017 UTC (6 years, 9 months ago) by tsscds 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 zenity with progress bar Revision 147 - Directory Listing Modified Fri Aug 25 07:09:09 2017 UTC (6 years, 9 months ago) by tsscds erange and trange automated Revision 146 - Directory Listing Modified Mon Aug 14 15:09:41 2017 UTC (6 years, 9 months ago) by tsscds little bug get_minn Revision 145 - Directory Listing Modified Mon Aug 14 15:07:14 2017 UTC (6 years, 9 months ago) by tsscds little bug in readhl Revision 144 - Directory Listing Modified Mon Aug 14 14:58:57 2017 UTC (6 years, 9 months ago) by tsscds 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 KMC.sh Revision 142 - Directory Listing Modified Mon Aug 14 13:47:49 2017 UTC (6 years, 9 months ago) by tsscds small change plot_relevant Revision 141 - Directory Listing Modified Mon Aug 14 13:34:38 2017 UTC (6 years, 9 months ago) by tsscds simplified input Revision 140 - Directory Listing Modified Mon Aug 14 05:25:51 2017 UTC (6 years, 9 months ago) by tsscds simplified input files Revision 138 - Directory Listing Modified Mon Aug 14 05:13:07 2017 UTC (6 years, 9 months ago) by tsscds improved kinetics Revision 136 - Directory Listing Modified Sat Aug 12 07:29:06 2017 UTC (6 years, 9 months ago) by tsscds improved track.db Revision 134 - Directory Listing Modified Wed Aug 9 05:29:21 2017 UTC (6 years, 9 months ago) by tsscds 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, 9 months ago) by tsscds rm sprint.out in compare_frags Revision 129 - Directory Listing Modified Tue Aug 8 09:18:13 2017 UTC (6 years, 9 months ago) by tsscds Revision 128 - Directory Listing Modified Tue Aug 8 09:04:01 2017 UTC (6 years, 9 months ago) by tsscds added population.gnu Revision 127 - Directory Listing Modified Tue Aug 8 07:53:51 2017 UTC (6 years, 9 months ago) by tsscds no precise in irc.sh Revision 126 - Directory Listing Modified Tue Aug 8 07:24:23 2017 UTC (6 years, 9 months ago) by tsscds changes in final and FINAL to print kinetics file Revision 125 - Directory Listing Modified Tue Aug 8 06:50:27 2017 UTC (6 years, 9 months ago) by tsscds 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, 9 months ago) by tsscds shebag in thermochem.py Revision 120 - Directory Listing Modified Sun Aug 6 06:17:35 2017 UTC (6 years, 9 months ago) by tsscds comparison of q and m in compare_frags Revision 119 - Directory Listing Modified Fri Aug 4 13:23:15 2017 UTC (6 years, 9 months ago) by tsscds little changes Revision 118 - Directory Listing Modified Fri Aug 4 13:03:56 2017 UTC (6 years, 9 months ago) by tsscds reminesence of rxyz in PRODs Revision 117 - Directory Listing Modified Fri Aug 4 12:57:40 2017 UTC (6 years, 9 months ago) by tsscds removing error.log files Revision 116 - Directory Listing Modified Fri Aug 4 12:47:24 2017 UTC (6 years, 9 months ago) by tsscds little changes Revision 115 - Directory Listing Modified Fri Aug 4 10:16:49 2017 UTC (6 years, 9 months ago) by tsscds factor in kinetcis Revision 114 - Directory Listing Modified Fri Aug 4 10:13:41 2017 UTC (6 years, 9 months ago) by tsscds factor in kinetics Revision 113 - Directory Listing Modified Fri Aug 4 10:00:43 2017 UTC (6 years, 9 months ago) by tsscds bugs in PRODs and makerxyz Revision 112 - Directory Listing Modified Fri Aug 4 09:13:55 2017 UTC (6 years, 9 months ago) by tsscds bug in compare_frags Revision 111 - Directory Listing Modified Fri Aug 4 08:53:30 2017 UTC (6 years, 9 months ago) by tsscds bug in thermochem Revision 110 - Directory Listing Modified Fri Aug 4 08:36:22 2017 UTC (6 years, 9 months ago) by tsscds bug in thermochem.py Revision 109 - Directory Listing Modified Fri Aug 4 07:56:57 2017 UTC (6 years, 9 months ago) by tsscds Revision 108 - Directory Listing Modified Fri Aug 4 07:40:38 2017 UTC (6 years, 9 months ago) by tsscds little change in irc.sh Revision 107 - Directory Listing Modified Fri Aug 4 07:22:10 2017 UTC (6 years, 9 months ago) by tsscds changes Revision 106 - Directory Listing Modified Fri Aug 4 06:03:16 2017 UTC (6 years, 9 months ago) by tsscds 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, 9 months ago) by tsscds 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 improved printout of screening Revision 103 - Directory Listing Modified Sun Jul 30 09:06:01 2017 UTC (6 years, 10 months ago) by tsscds 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 improving scripts Revision 101 - Directory Listing Modified Sat Jul 29 12:39:13 2017 UTC (6 years, 10 months ago) by tsscds 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 included mopac as ref Revision 99 - Directory Listing Modified Thu Jul 27 14:06:09 2017 UTC (6 years, 10 months ago) by tsscds 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 update screening Revision 95 - Directory Listing Modified Wed Jul 26 12:32:37 2017 UTC (6 years, 10 months ago) by tsscds screening printout improved Revision 94 - Directory Listing Modified Wed Jul 26 11:29:43 2017 UTC (6 years, 10 months ago) by tsscds revert.sh Revision 91 - Directory Listing Modified Wed Jul 26 09:49:31 2017 UTC (6 years, 10 months ago) by tsscds 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 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 start including sqlite Revision 87 - Directory Listing Modified Sun Jul 23 11:14:50 2017 UTC (6 years, 10 months ago) by tsscds 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 improved llcalcs.sh gui Revision 85 - Directory Listing Modified Sun Jul 23 07:08:06 2017 UTC (6 years, 10 months ago) by tsscds gui for llcalcs.sh Revision 84 - Directory Listing Modified Sun Jul 23 05:37:56 2017 UTC (6 years, 10 months ago) by tsscds 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 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 little changes Revision 81 - Directory Listing Modified Fri Jul 21 18:44:50 2017 UTC (6 years, 10 months ago) by tsscds sqlite installed for tslist Revision 80 - Directory Listing Modified Fri Jul 21 13:31:53 2017 UTC (6 years, 10 months ago) by tsscds 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 adding g09_test.dat Revision 78 - Directory Listing Modified Fri Jul 21 13:17:36 2017 UTC (6 years, 10 months ago) by tsscds test en TS.sh Revision 77 - Directory Listing Modified Fri Jul 21 13:09:41 2017 UTC (6 years, 10 months ago) by tsscds nada Revision 75 - Directory Listing Modified Tue Jul 18 08:06:33 2017 UTC (6 years, 10 months ago) by tsscds 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 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 some small changes Revision 72 - Directory Listing Modified Mon Jul 17 15:53:45 2017 UTC (6 years, 10 months ago) by tsscds change in FINAL Revision 71 - Directory Listing Modified Mon Jul 17 14:47:58 2017 UTC (6 years, 10 months ago) by tsscds changes in finals Revision 70 - Directory Listing Modified Mon Jul 17 14:29:39 2017 UTC (6 years, 10 months ago) by tsscds 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 llcalcs small change Revision 68 - Directory Listing Modified Mon Jul 17 13:18:44 2017 UTC (6 years, 10 months ago) by tsscds 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 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 corrected minor mistakes Revision 65 - Directory Listing Modified Mon Jul 17 11:54:18 2017 UTC (6 years, 10 months ago) by tsscds little changes Revision 63 - Directory Listing Modified Mon Jul 17 10:57:58 2017 UTC (6 years, 10 months ago) by tsscds 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 FINAL.sh and dependencies Revision 61 - Directory Listing Modified Mon Jul 17 06:27:12 2017 UTC (6 years, 10 months ago) by tsscds 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 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 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 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 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 changing sel_mol Revision 55 - Directory Listing Modified Sat Jul 15 05:23:17 2017 UTC (6 years, 10 months ago) by tsscds changes in final.sh Revision 53 - Directory Listing Modified Fri Jul 14 20:33:40 2017 UTC (6 years, 10 months ago) by tsscds working on final.sh Revision 52 - Directory Listing Modified Fri Jul 14 18:22:45 2017 UTC (6 years, 10 months ago) by tsscds 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 new stuff Revision 50 - Directory Listing Modified Fri Jul 14 14:30:34 2017 UTC (6 years, 10 months ago) by tsscds 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 changes in final.sh Revision 48 - Directory Listing Modified Fri Jul 14 13:08:29 2017 UTC (6 years, 10 months ago) by tsscds working on final.sh Revision 47 - Directory Listing Modified Fri Jul 14 11:23:06 2017 UTC (6 years, 10 months ago) by tsscds reading molecule.xyz well Revision 46 - Directory Listing Modified Fri Jul 14 11:14:31 2017 UTC (6 years, 10 months ago) by tsscds changes in PRODs.sh Revision 44 - Directory Listing Modified Thu Jul 13 15:30:52 2017 UTC (6 years, 10 months ago) by tsscds 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 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 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 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 more traps Revision 39 - Directory Listing Modified Wed Jun 28 15:36:50 2017 UTC (6 years, 11 months ago) by tsscds more traps Revision 38 - Directory Listing Modified Wed Jun 28 13:47:47 2017 UTC (6 years, 11 months ago) by tsscds 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 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 nothing has been done Revision 35 - Directory Listing Modified Fri Jun 23 11:49:49 2017 UTC (6 years, 11 months ago) by tsscds 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 updated scripts Revision 33 - Directory Listing Modified Thu Jun 22 15:26:37 2017 UTC (6 years, 11 months ago) by tsscds 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 files named as tmp* Revision 31 - Directory Listing Modified Thu Jun 22 13:05:03 2017 UTC (6 years, 11 months ago) by tsscds minor modifications Revision 30 - Directory Listing Modified Thu Jun 22 10:00:56 2017 UTC (6 years, 11 months ago) by tsscds 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 new changes to scripts Revision 27 - Directory Listing Modified Thu Jun 22 06:33:16 2017 UTC (6 years, 11 months ago) by tsscds updated some scripts Revision 25 - Directory Listing Modified Wed Jun 21 15:25:57 2017 UTC (6 years, 11 months ago) by tsscds more stuff into variables Revision 24 - Directory Listing Modified Wed Jun 21 11:34:40 2017 UTC (6 years, 11 months ago) by tsscds 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 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 new stuff in variables Revision 21 - Directory Listing Modified Tue Jun 20 16:01:06 2017 UTC (6 years, 11 months ago) by tsscds 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 change in createthdist.sh Revision 12 - Directory Listing Modified Tue Jun 20 07:03:13 2017 UTC (6 years, 11 months ago) by baaden 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 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 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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