# itcc

**Repository Path**: mirrors_lidaobing/itcc

## Basic Information

- **Project Name**: itcc
- **Description**: [DEPRECATED] my collection of scripts on computational chemistry
- **Primary Language**: Unknown
- **License**: GPL-3.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2020-08-09
- **Last Updated**: 2026-05-23

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

=======
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