Index of /tags/2018/scripts

Files shown:	81
Directory revision:	337 (of 342)
Sticky Revision:

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File		Rev.	Age	Author	Last log entry
Parent Directory
CATscripts/		284	5 years	baaden	tag 2018 version
HLscripts/		334	5 years	tsscds	bug in get_energy_g09_MP2.sh
MOPAC_DEV/		284	5 years	baaden	tag 2018 version
FormulaPROD.sh		284	5 years	baaden	tag 2018 version
GUI.py		284	5 years	baaden	tag 2018 version
Makefile.am		323	5 years	tsscds
SCREENING.sh		284	5 years	baaden	tag 2018 version
SPRINT_screening.sh		284	5 years	baaden	tag 2018 version
SPRINT_screening_assoc.sh		284	5 years	baaden	tag 2018 version
abort.sh		284	5 years	baaden	tag 2018 version
chemical_formula.sh		284	5 years	baaden	tag 2018 version
compare_minfailed_with_other_minima_ll.sh		284	5 years	baaden	tag 2018 version
conf_isomer_ts.sh		312	5 years	tsscds	conf_isomer_ts updated
createMat.sh		284	5 years	baaden	tag 2018 version
createMat2.sh		284	5 years	baaden	tag 2018 version
createMat3.sh		284	5 years	baaden	tag 2018 version
createMatnbo.sh		284	5 years	baaden	tag 2018 version
createthdist.sh		284	5 years	baaden	tag 2018 version
createthdist0.sh		284	5 years	baaden	tag 2018 version
deg.sh		284	5 years	baaden	tag 2018 version
deg_form.sh		284	5 years	baaden	tag 2018 version
diff.sh		284	5 years	baaden	tag 2018 version
diffGT.sh		284	5 years	baaden	tag 2018 version
final.sh		320	5 years	tsscds	final, FINAL and nx
format.sh		284	5 years	baaden	tag 2018 version
geom.sh		284	5 years	baaden	tag 2018 version
get_NM_mopac.sh		284	5 years	baaden	tag 2018 version
get_freq_mopac.sh		284	5 years	baaden	tag 2018 version
get_geom_mopac.sh		284	5 years	baaden	tag 2018 version
get_geom_thermo_mopac.sh		284	5 years	baaden	tag 2018 version
get_minn.sh		284	5 years	baaden	tag 2018 version
getminfminr.sh		284	5 years	baaden	tag 2018 version
gui.py		284	5 years	baaden	tag 2018 version
gui.sh		284	5 years	baaden	tag 2018 version
gui0.py		284	5 years	baaden	tag 2018 version
identifyprod.sh		284	5 years	baaden	tag 2018 version
initialqv_mopac_samp1.sh		284	5 years	baaden	tag 2018 version
initialqv_mopac_samp2.sh		284	5 years	baaden	tag 2018 version
irc.sh		284	5 years	baaden	tag 2018 version
irc_analysis.sh		284	5 years	baaden	tag 2018 version
kinetics.sh		284	5 years	baaden	tag 2018 version
kmc.sh		337	5 years	tsscds	starting min in KMC folder
llcalcs.sh		331	5 years	baaden	save iter/niter to file
min.sh		284	5 years	baaden	tag 2018 version
minandprod.sh		284	5 years	baaden	tag 2018 version
mopac_freq_ts.sh		284	5 years	baaden	tag 2018 version
ntraj.sh		284	5 years	baaden	tag 2018 version
nx.sh		320	5 years	tsscds	final, FINAL and nx
plot_relevant.sh		284	5 years	baaden	tag 2018 version
plot_relevant.sh_old		284	5 years	baaden	tag 2018 version
rate_dependence1.py		284	5 years	baaden	tag 2018 version
rate_dependence2.py		284	5 years	baaden	tag 2018 version
redo_screening.sh		284	5 years	baaden	tag 2018 version
reduce.sh		284	5 years	baaden	tag 2018 version
reduce2.sh		284	5 years	baaden	tag 2018 version
reduce3.sh		284	5 years	baaden	tag 2018 version
remove_ts.sh		284	5 years	baaden	tag 2018 version
rotate.sh		284	5 years	baaden	tag 2018 version
runAS.sh		284	5 years	baaden	tag 2018 version
runGP.sh		284	5 years	baaden	tag 2018 version
run_test.sh		301	5 years	tsscds	run_test.sh added
runirc.sh		284	5 years	baaden	tag 2018 version
runjob.sh		284	5 years	baaden	tag 2018 version
runmin.sh		284	5 years	baaden	tag 2018 version
rxn_network.sh		284	5 years	baaden	tag 2018 version
rxn_network1.sh		284	5 years	baaden	tag 2018 version
sel_mol.sh		298	5 years	tsscds	multiple_minima option added
select.sh		284	5 years	baaden	tag 2018 version
select_AandB.sh		284	5 years	baaden	tag 2018 version
select_assoc.sh		284	5 years	baaden	tag 2018 version
simplifyRXN.sh		284	5 years	baaden	tag 2018 version
slurm_settings_ft2.sh		284	5 years	baaden	tag 2018 version
snapshots_mopac.sh		284	5 years	baaden	tag 2018 version
sort.sh		284	5 years	baaden	tag 2018 version
sort_assoc.sh		284	5 years	baaden	tag 2018 version
symm.sh		284	5 years	baaden	tag 2018 version
thermochem.py		295	5 years	tsscds	update of thermochem
tors.sh		284	5 years	baaden	tag 2018 version
track_view.sh		284	5 years	baaden	tag 2018 version
tsll_view.sh		284	5 years	baaden	tag 2018 version
tsscds.sh		298	5 years	tsscds	multiple_minima option added
tsscds_parallel.sh		284	5 years	baaden	tag 2018 version
utils.sh		317	5 years	tsscds	utils update
window.sh		284	5 years	baaden	tag 2018 version

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