QTC includes modules that integrates open babel with quantum chemistry calculations and generates NASA polynomials in different formats.
It depends on:
- Open Babel for cheminformatics
- MOPAC, NWChem, Gaussian, Molpro for quantum chemistry calculations
- MESS for calculating partititon function
- RMG for generating a species list important for combustion chemistry
- PAC99, thermp for format conversions
conda simplifies the installation process If you don't have it you can install it without root privilages
wget https://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh
bash Miniconda2-latest-Linux-x86_64.sh
After the installation is completed you can install the dependencies with:
conda env create -f environment.yml
Run qtc after activating qtc-env environment, i.e.
source activate qtc-env
Alternatively, you can install them with conda:
conda install numpy psutil
conda install -c openbabel openbabel
conda install -c mcs07 cirpy
python src/qtc.py -i O -k 'opt/mp2/dz/nwchem' -Q
This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under DOE Contract Number DE-AC02-06CH11357 as well as the Exascale Computing Project (ECP), Project Number: 17-SC-20-SC. The ECP is a collaborative effort of two DOE organizations, the Office of Science and the National Nuclear Security Administration, responsible for the planning and preparation of a capable exascale ecosystem including software, applications, hardware, advanced system engineering, and early test bed platforms to support the nation's exascale computing imperative.