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my collection of scripts on computational chemistry
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======= INSTALL ======= for Debian system, before install this package, you should install these packages first: libboost-python-dev python python-dev python-numpy lapack3-dev tinker(optional) python-psyco(optional) ==== Help ==== itcc-parmeval -- evaluate a parameter Usage: itcc-parmeval scandata.dat param > result.csv a scandata.dat example is A+00+00.xyz 12.688 1.0 A-01+00.xyz 11.590 1.0 A-01-01.xyz 11.339 1.0 A-01+01.xyz 11.251 1.0 A-02+00.xyz 10.172 1.0 A-02-01.xyz 9.451 1.0 A-02+01.xyz 10.454 1.0 A-02-02.xyz 8.396 1.0 A-02+02.xyz 10.297 1.0 A-03+00.xyz 8.691 1.0 the first column is the filename the second column is the QM energy the third column(optional) is the weight, default value is 1.0 you can use Excel like program to open the result.csv
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