 Parent Directory
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CATscripts/
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12 |
6 years |
baaden |
cambio de bin_SCRIPTS a dist_bin_SCRIPTS en scripts |
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HLscripts/
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272 |
6 years |
tsscds |
bugs in plot_relevant and PLOT_RELEVANT |
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MOPAC_DEV/
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234 |
6 years |
tsscds |
new mopacl |
FormulaPROD.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
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GUI.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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Makefile.am
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219 |
6 years |
tsscds |
new abort script |
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SCREENING.sh
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99 |
6 years |
tsscds |
some changes to avoid crashing when min opt fails at ll |
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SPRINT_screening.sh
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147 |
6 years |
tsscds |
erange and trange automated |
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SPRINT_screening_assoc.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
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abort.sh
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221 |
6 years |
tsscds |
change in abort.sh |
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chemical_formula.sh
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30 |
6 years |
tsscds |
SETUP to SOURCE and other stuff |
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compare_minfailed_with_other_minima_ll.sh
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99 |
6 years |
tsscds |
some changes to avoid crashing when min opt fails at ll |
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conf_isomer_ts.sh
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239 |
6 years |
tsscds |
little bug in conf_isomer_ts.sh |
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createMat.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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createMat2.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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createMat3.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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createMatnbo.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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createthdist.sh
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24 |
6 years |
tsscds |
changed various scripts to keep on moving stuff from files to variables in bash |
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createthdist0.sh
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24 |
6 years |
tsscds |
changed various scripts to keep on moving stuff from files to variables in bash |
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deg.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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deg_form.sh
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24 |
6 years |
tsscds |
changed various scripts to keep on moving stuff from files to variables in bash |
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diff.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
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diffGT.sh
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102 |
6 years |
tsscds |
improving scripts |
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final.sh
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227 |
6 years |
tsscds |
final and FINAL |
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format.sh
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104 |
6 years |
tsscds |
improved printout of screening |
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geom.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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get_NM_mopac.sh
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52 |
6 years |
tsscds |
changes in get_NM_mopac.sh |
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get_freq_mopac.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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get_geom_mopac.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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get_geom_thermo_mopac.sh
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60 |
6 years |
tsscds |
new script to avoid dependencies on mop files |
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get_minn.sh
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189 |
6 years |
tsscds |
bug in get_minn.sh |
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getminfminr.sh
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140 |
6 years |
tsscds |
simplified input files |
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gui.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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gui.sh
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117 |
6 years |
tsscds |
removing error.log files |
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gui0.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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identifyprod.sh
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183 |
6 years |
tsscds |
en=100 now |
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initialqv_mopac_samp1.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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initialqv_mopac_samp2.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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irc.sh
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191 |
6 years |
tsscds |
added flexibility in sbatch scripts |
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irc_analysis.sh
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232 |
6 years |
tsscds |
freq from tsdir in irc_analysis & bc in kmc.sh |
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kinetics.sh
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240 |
6 years |
tsscds |
bug in kinetics.sh |
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kmc.sh
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232 |
6 years |
tsscds |
freq from tsdir in irc_analysis & bc in kmc.sh |
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llcalcs.sh
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242 |
6 years |
tsscds |
removed zenity check in llcalcs and window |
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min.sh
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191 |
6 years |
tsscds |
added flexibility in sbatch scripts |
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minandprod.sh
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105 |
6 years |
tsscds |
including kinetics and compare_frags and avoigin repeting calcs in PRODs.sh |
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mopac_freq_ts.sh
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182 |
6 years |
tsscds |
s12<10 now |
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ntraj.sh
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176 |
6 years |
tsscds |
in track_view little change |
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plot_relevant.sh
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272 |
6 years |
tsscds |
bugs in plot_relevant and PLOT_RELEVANT |
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plot_relevant.sh_old
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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rate_dependence1.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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rate_dependence2.py
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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redo_screening.sh
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102 |
6 years |
tsscds |
improving scripts |
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reduce.sh
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91 |
6 years |
tsscds |
migration of rxyz to sqlite3 tables at hl also |
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reduce2.sh
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38 |
6 years |
tsscds |
Clean exit of scripts with traps |
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reduce3.sh
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120 |
6 years |
tsscds |
comparison of q and m in compare_frags |
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rotate.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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runAS.sh
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117 |
6 years |
tsscds |
removing error.log files |
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runGP.sh
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228 |
6 years |
tsscds |
added min0 keyword |
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runirc.sh
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169 |
6 years |
tsscds |
parallel shows numbers instead of file names and emaxts and emints removed |
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runjob.sh
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5 |
6 years |
tsscds |
cambie ligeramente runGP.sh y runjob.sh |
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runmin.sh
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169 |
6 years |
tsscds |
parallel shows numbers instead of file names and emaxts and emints removed |
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rxn_network.sh
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105 |
6 years |
tsscds |
including kinetics and compare_frags and avoigin repeting calcs in PRODs.sh |
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rxn_network1.sh
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107 |
6 years |
tsscds |
changes |
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sel_mol.sh
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230 |
6 years |
tsscds |
supressed min0 keyword |
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select.sh
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101 |
6 years |
tsscds |
updated select.sh and README |
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select_AandB.sh
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183 |
6 years |
tsscds |
en=100 now |
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select_assoc.sh
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39 |
6 years |
tsscds |
more traps |
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simplifyRXN.sh
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175 |
6 years |
tsscds |
bug in simplifyRXN |
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slurm_settings_ft2.sh
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190 |
6 years |
tsscds |
slurm_settings_ft2.sh added |
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snapshots_mopac.sh
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4 |
6 years |
baaden |
autoconfiscating mostly done |
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sort.sh
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89 |
6 years |
tsscds |
sqlite3 employed instead of rxyz at ll completed |
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sort_assoc.sh
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39 |
6 years |
tsscds |
more traps |
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symm.sh
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106 |
6 years |
tsscds |
new seed for srand and symm changed to avoid overprinting |
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thermochem.py
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180 |
6 years |
tsscds |
changes in ft2 default options and more |
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tors.sh
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183 |
6 years |
tsscds |
en=100 now |
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track_view.sh
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176 |
6 years |
tsscds |
in track_view little change |
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tsll_view.sh
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104 |
6 years |
tsscds |
improved printout of screening |
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tsscds.sh
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241 |
6 years |
tsscds |
inter=0 in assoc calcs in tsscds.sh |
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tsscds_parallel.sh
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191 |
6 years |
tsscds |
added flexibility in sbatch scripts |
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utils.sh
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250 |
6 years |
tsscds |
remove u from gaussian calc |
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window.sh
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242 |
6 years |
tsscds |
removed zenity check in llcalcs and window |
