Examples

Example files are provided on Github.

Remember to activate your conda environment containing quanformer:

conda activate quanformer

Basic usage

Set up structures and prepare calculations:

import quanformer.pipeline as qp

qp.setup_conformers('two_alkanes.smi')
qp.setup_calculations('two_alkanes-200.sdf','mp2','def2-sv(p)')

Your directory structure should look something like this:

.
├── AlkEthOH_c1008
│   ├── 1
│   │   └── input.dat
│   ├── 2
│   │   └── input.dat
│   └── 3
│       └── input.dat
├── AlkEthOH_c312
│   ├── 1
│   │   └── input.dat
│   ├── 2
│   │   └── input.dat
│   └── 3
│       └── input.dat
├── numConfs.txt
├── two_alkanes-200.sdf
└── two_alkanes.sdf

After running calculations from provided input files, collect results:

qp.process_results('two_alkanes-200.sdf')

Utilities

quanformer comes with a number of utility functions. These can be used as shown here:

import quanformer.utils as qu
qu.convert_extension('two_alkanes-200.sdf','two_alkanes-200.mol2')