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[tsscds] Index of /trunk/scripts
[tsscds] / trunk / scripts Repository:
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Index of /trunk/scripts

Files shown:81
Directory revision: 338 (of 342)
Sticky Revision:

File Rev. Age Author Last log entry
 Parent Directory        
CATscripts/  279  5 years  baaden  move to trunk 1
HLscripts/  335  5 years  tsscds  bug in get_energy_g09_MP2.sh
MOPAC_DEV/  279  5 years  baaden  move to trunk 1
FormulaPROD.sh  279  5 years  baaden  move to trunk 1
GUI.py  279  5 years  baaden  move to trunk 1
Makefile.am  322  5 years  tsscds  
SCREENING.sh  279  5 years  baaden  move to trunk 1
SPRINT_screening.sh  279  5 years  baaden  move to trunk 1
SPRINT_screening_assoc.sh  279  5 years  baaden  move to trunk 1
abort.sh  279  5 years  baaden  move to trunk 1
chemical_formula.sh  279  5 years  baaden  move to trunk 1
compare_minfailed_with_other_minima_ll.sh  279  5 years  baaden  move to trunk 1
conf_isomer_ts.sh  311  5 years  tsscds  conf_isomer_ts updated
createMat.sh  279  5 years  baaden  move to trunk 1
createMat2.sh  279  5 years  baaden  move to trunk 1
createMat3.sh  279  5 years  baaden  move to trunk 1
createMatnbo.sh  279  5 years  baaden  move to trunk 1
createthdist.sh  279  5 years  baaden  move to trunk 1
createthdist0.sh  279  5 years  baaden  move to trunk 1
deg.sh  279  5 years  baaden  move to trunk 1
deg_form.sh  279  5 years  baaden  move to trunk 1
diff.sh  279  5 years  baaden  move to trunk 1
diffGT.sh  279  5 years  baaden  move to trunk 1
final.sh  319  5 years  tsscds  changed final, FINAL and added nx.sh
format.sh  279  5 years  baaden  move to trunk 1
geom.sh  279  5 years  baaden  move to trunk 1
get_NM_mopac.sh  279  5 years  baaden  move to trunk 1
get_freq_mopac.sh  279  5 years  baaden  move to trunk 1
get_geom_mopac.sh  279  5 years  baaden  move to trunk 1
get_geom_thermo_mopac.sh  279  5 years  baaden  move to trunk 1
get_minn.sh  279  5 years  baaden  move to trunk 1
getminfminr.sh  279  5 years  baaden  move to trunk 1
gui.py  279  5 years  baaden  move to trunk 1
gui.sh  279  5 years  baaden  move to trunk 1
gui0.py  279  5 years  baaden  move to trunk 1
identifyprod.sh  279  5 years  baaden  move to trunk 1
initialqv_mopac_samp1.sh  279  5 years  baaden  move to trunk 1
initialqv_mopac_samp2.sh  279  5 years  baaden  move to trunk 1
irc.sh  279  5 years  baaden  move to trunk 1
irc_analysis.sh  279  5 years  baaden  move to trunk 1
kinetics.sh  279  5 years  baaden  move to trunk 1
kmc.sh  338  5 years  tsscds  starting min in KMC folder
llcalcs.sh  332  5 years  tsscds  llcalcs
min.sh  279  5 years  baaden  move to trunk 1
minandprod.sh  279  5 years  baaden  move to trunk 1
mopac_freq_ts.sh  279  5 years  baaden  move to trunk 1
ntraj.sh  279  5 years  baaden  move to trunk 1
nx.sh  319  5 years  tsscds  changed final, FINAL and added nx.sh
plot_relevant.sh  279  5 years  baaden  move to trunk 1
plot_relevant.sh_old  279  5 years  baaden  move to trunk 1
rate_dependence1.py  279  5 years  baaden  move to trunk 1
rate_dependence2.py  279  5 years  baaden  move to trunk 1
redo_screening.sh  279  5 years  baaden  move to trunk 1
reduce.sh  279  5 years  baaden  move to trunk 1
reduce2.sh  279  5 years  baaden  move to trunk 1
reduce3.sh  279  5 years  baaden  move to trunk 1
remove_ts.sh  279  5 years  baaden  move to trunk 1
rotate.sh  279  5 years  baaden  move to trunk 1
runAS.sh  279  5 years  baaden  move to trunk 1
runGP.sh  279  5 years  baaden  move to trunk 1
run_test.sh  302  5 years  tsscds  run_test.sh added
runirc.sh  279  5 years  baaden  move to trunk 1
runjob.sh  279  5 years  baaden  move to trunk 1
runmin.sh  279  5 years  baaden  move to trunk 1
rxn_network.sh  279  5 years  baaden  move to trunk 1
rxn_network1.sh  279  5 years  baaden  move to trunk 1
sel_mol.sh  299  5 years  tsscds  multiple_minima option added
select.sh  279  5 years  baaden  move to trunk 1
select_AandB.sh  279  5 years  baaden  move to trunk 1
select_assoc.sh  279  5 years  baaden  move to trunk 1
simplifyRXN.sh  279  5 years  baaden  move to trunk 1
slurm_settings_ft2.sh  279  5 years  baaden  move to trunk 1
snapshots_mopac.sh  279  5 years  baaden  move to trunk 1
sort.sh  279  5 years  baaden  move to trunk 1
sort_assoc.sh  279  5 years  baaden  move to trunk 1
symm.sh  279  5 years  baaden  move to trunk 1
thermochem.py  296  5 years  tsscds  update of thermochem
tors.sh  279  5 years  baaden  move to trunk 1
track_view.sh  279  5 years  baaden  move to trunk 1
tsll_view.sh  279  5 years  baaden  move to trunk 1
tsscds.sh  299  5 years  tsscds  multiple_minima option added
tsscds_parallel.sh  279  5 years  baaden  move to trunk 1
utils.sh  316  5 years  tsscds  utils update
window.sh  279  5 years  baaden  move to trunk 1
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