Examples for torsiondrive
code repository: https://github.com/lpwgroup/torsiondrive
-
install anaconda
-
create new conda env
conda create -n test_td python=3.6
- activate conda env
conda activate test_td
- install torsiondrive
pip install torsiondrive
- (optional) install cctools/work_queue for distributed computing. A quick way is to use script (it works with python 3.6 but not 3.7)
https://github.com/leeping/forcebalance/blob/master/tools/install-cctools-6.2.10.sh
- go to the examples/ folder, find the interested one
cd examples/hooh-1d/psi4/run_local/geomeTRIC/
- (optional) You can also decompress the
opt_tmp
folder to repeat a previous run. If so, the torsiondrive run will reuse the existing data and finish instantly.
tar xf opt_tmp.tar.gz
- install the quantum chemistry software, for psi4:
conda install -c psi4 psi4 dftd3 gcp
- run the example:
bash run_command