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CATscripts/
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HLscripts/
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MOPAC_DEV/
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FormulaPROD.sh
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GUI.py
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SCREENING.sh
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SPRINT_screening.sh
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SPRINT_screening_assoc.sh
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chemical_formula.sh
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compare_minfailed_with_other_minima_ll.sh
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createMat.sh
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createMat2.sh
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createMat3.sh
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createMatnbo.sh
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createthdist.sh
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createthdist0.sh
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deg.sh
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deg_form.sh
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diff.sh
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diffGT.sh
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format.sh
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geom.sh
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get_freq_mopac.sh
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get_geom_mopac.sh
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get_minn.sh
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getminfminr.sh
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gui.py
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gui.sh
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gui0.py
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identifyprod.sh
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initialqv_mopac_samp1.sh
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initialqv_mopac_samp2.sh
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irc.sh
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irc_analysis.sh
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kmc.sh
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min.sh
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minandprod.sh
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mkbl.sh
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mopac_freq_ts.sh
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ntraj.sh
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plot_relevant.sh
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plot_relevant.sh_old
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rate_dependence1.py
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rate_dependence2.py
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reduce.sh
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reduce2.sh
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refine2.sh
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rotate.sh
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runAS.sh
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runGP.sh
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runirc.sh
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runjob.sh
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runmin.sh
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rxn_network.sh
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rxn_network1.sh
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sel_mol.sh
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select_AandB.sh
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select_assoc.sh
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simplifyRXN.sh
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snapshots_mopac.sh
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sort.sh
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sort_assoc.sh
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symm.sh
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thermochem.py
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tors.sh
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tsscds.sh
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tsscds_parallel.sh
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utils.sh
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