🚀 Tutorial

As stated in advantages, all you need is a .cif file!

If you don’t have one 👉 example.cif or try MOFSynth-QM in a mini database 👉 example_database.zip

First, create a directory for the tutorial:

$ mkdir mofsynth_tutorial
$ cd mofsynth_tutorial

Next, create a directory to store the CIF files:

$ mkdir cifs_folder

Next, create an input_data folder to store the config.yaml file and the .sh file that runs the calculations using XTB on your system

$ mkdir config_dir

The config.yaml file should have the following format

optimization:
  command: sbatch
  file: <your_job_opt>.sh
singlepoint:
  command: sbatch
  file: <your_job_sp>.sh

The final structure should look like this

cifs_folder/
└── example.cif
config_dir/
└── config.yaml
└── <your_job_opt>.sh
└── <your_job_sp>.sh

You can find the .sh scripts in the github repo at mofsynth_qm/src/mofsynth_qm/config_dir.

You are ready to run using the following command:

$ mofsynth-qm exec path/to/cifs_folder 10

After the calculations have completed, run:

$ mofsynth-qm report path/to/cifs_folder

Hurray! An .xlsx file containing the results will be created in the mofsynth_tutorial/