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jasco_jws_reader Public
Forked from odoluca/jasco_jws_readerThis project aims to read jws files obtained from jasco spectrometers.
Python GNU General Public License v3.0 UpdatedFeb 4, 2024 -
pyAroma Public
Forked from wongzit/pyAromaAn aromaticity analyzer.
Python GNU General Public License v3.0 UpdatedNov 20, 2023 -
rotate_xls_table Public
Forked from jinsetudi/rotate_xls_tableA script to rotate an excel workbook
Python UpdatedFeb 27, 2023 -
pointgroup_calc.sh Public
A bash script to calculate the point group of a molecule. Based on jmol.
Shell UpdatedJan 6, 2023 -
CREST_scripts Public
Some scripts to be used with the CREST package by the Grimme group
Shell UpdatedDec 30, 2022 -
TensorViewforMatlab Public
Forked from LeoSvenningsson/TensorViewforMatlabA tool use to visualize tensors and molecules
MATLAB UpdatedMay 21, 2022 -
An Excel UDF (User defined function) for calculating the Boltzmann population of several energy levels at a given temperature. Supports energies in Hartrees, kJ/mol, kcal/mol, eV
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