Log of /trunk/scripts

starting min in KMC folder

bug in get_energy_g09_MP2.sh

llcalcs

changed final, FINAL and added nx.sh

utils update

llcalcs update

conf_isomer_ts updated

Makefile updated

run_test.sh added

multiple_minima option added

update of thermochem

tsscds freq for all but assoc

move to trunk 1

added remove_ts & REMOVE_TS

new thres for avg and bigerr in IRC & IRC_ANALYSIS

more iters in plot_rel and PLOT_REL and bug in get_minfminr_g09

bugs in plot_relevant and PLOT_RELEVANT

bug in makerxyz.sh

little bug in FINAL.sh

remove u from gaussian calc

Changed utils.sh to handle diff types of nodes in the same partition

removed zenity check in llcalcs and window

inter=0 in assoc calcs in tsscds.sh

bug in kinetics.sh

little bug in conf_isomer_ts.sh

change in tsscds.sh to conform with new mopacl

new mopacl

freq from tsdir in irc_analysis & bc in kmc.sh

supressed min0 keyword

sel_mol

added min0 keyword

final and FINAL

bug in final and FINAL

final and FINAL create now RXNet.rel

TS and MIN calculate only those TSs that did not crashed or finished well

corrected bug in IRC_ANALYSIS.sh

change in abort.sh

abort implementation in several scripts

new abort script

0.2 instead of .2 in utils.sh

bugs in sp calculation

final and FINAL

change in reduce_RXNet.py

TS.sh bug

TS.sh

reduce_RXNet.py introduced

reduce_RXNet.py introduced

added CONN or DISCONN to the last column of RXNet.cg

mopac reference changed

bug in final.sh

forgot to add slurm_settings_ft2

added flexibility in sbatch scripts

slurm_settings_ft2.sh added

bug in get_minn.sh

2018 instead of 1.1

en=100 now

s12<10 now

changes in ft2 default options and more

setting max value for emin0 and emax0

bug in tsscds with external

make llcalcs and hlcalcs compatible with nohup

in track_view little change

bug in simplifyRXN

bugs in PRODs and runTS

some bugs in hl scripts

bugs in drop tables

improved utils.sh

bug in gaussian and mopac tables

parallel shows numbers instead of file names and emaxts and emints removed

hlcalcs with improved gui

get_minfminr again

improved get_minfminf

improved zenity

hlcalcs no err_report

zenity window changed

hlcalcs and tutorial

simplify tmp files

tables with inputs name is unique

rm -rf in plot_relevants

g09 input files in sqlite3

utils.sh

change in utils.sh

printf in KMC.sh

stderr or zenity

utils.sh

change in kmc format problem

zenity with progress bar

erange and trange automated

little bug get_minn

little bug in readhl

little bug in get_minn

KMC.sh

small change plot_relevant

simplified input

simplified input files

improved kinetics

improved track.db

bug in final and FINAL and print--> write in sprint

rm sprint.out in compare_frags

added population.gnu

no precise in irc.sh

changes in final and FINAL to print kinetics file

recalc=1 precise in irc.sh and cycles=5000 in freq_template1

shebag in thermochem.py

comparison of q and m in compare_frags

little changes

reminesence of rxyz in PRODs

removing error.log files

little changes

factor in kinetcis

factor in kinetics

bugs in PRODs and makerxyz

bug in compare_frags

bug in thermochem

bug in thermochem.py

little change in irc.sh

changes

new seed for srand and symm changed to avoid overprinting

including kinetics and compare_frags and avoigin repeting calcs in PRODs.sh

improved printout of screening

new tutorial in docs and little changes

improving scripts

updated select.sh and README

included mopac as ref

some changes to avoid crashing when min opt fails at ll

update screening

screening printout improved

revert.sh

migration of rxyz to sqlite3 tables at hl also

sqlite3 employed instead of rxyz at ll completed

start including sqlite

bug in IRC.sh and MIN.sh

improved llcalcs.sh gui

gui for llcalcs.sh

bug in conf_isomer_ts.sh and window.sh

sqlite3 only for track. back to tslistll

little changes

sqlite installed for tslist

g09 test in all HL scripts

adding g09_test.dat

test en TS.sh

nada

changes in FINAL and PRODs

changes in FINAL and PRODs

some small changes

change in FINAL

changes in finals

little changes to final.sh

llcalcs small change

cp instead of ln -s in FINAL folder

mistakes in rxn and RXN

corrected minor mistakes

little changes

changed get_NM_g09_molden.sh

FINAL.sh and dependencies

new script to include conf_iso_ts

new script to avoid dependencies on mop files

little mistake in final.sh

added  to FINAL_LL_ folder name

small change to utils.sh

changing sel_mol

changes in final.sh

working on final.sh

changes in get_NM_mopac.sh

new stuff

more changes in final.sh

changes in final.sh

working on final.sh

reading molecule.xyz well

changes in PRODs.sh

Included Barnes suggesting of flock in tsscds.sh and format changes

pequeño cambio en runTS.sh runMIN.sh runIRC.sh

HLscripts modified to make g09 work ok in ft2

included plot_relevant.sh in llcalcs.sh

more traps

more traps

Clean exit of scripts with traps

more functions included in utils.sh

nothing has been done

define e0 correctly in tsscds.sh

updated scripts

more tmp files in the HL scripts

files named as tmp*

minor modifications

SETUP to SOURCE and other stuff

new changes to scripts

updated some scripts

more stuff into variables

changed various scripts to keep on moving stuff from files to variables in bash

temp now supports a range of T (in K)

new stuff in variables

putting stuff in variables instead of files in main script

change in createthdist.sh

cambio de bin_SCRIPTS a dist_bin_SCRIPTS en scripts

cambie ligeramente runGP.sh y runjob.sh

autoconfiscating mostly done

corregidos algunos bugs en kmc.sh KMC.sh y get_freq

the very fist check in