torsiondrive_examples

Examples for torsiondrive

code repository: https://github.com/lpwgroup/torsiondrive

steps for a clean setup to run the examples

1. install anaconda

2. create new conda env

conda create -n test_td python=3.6

3. activate conda env

conda activate test_td

4. install torsiondrive

pip install torsiondrive

5. (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

6. go to the examples/ folder, find the interested one

cd examples/hooh-1d/psi4/run_local/geomeTRIC/

7. (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

8. install the quantum chemistry software, for psi4:

conda install -c psi4 psi4 dftd3 gcp

9. run the example:

bash run_command