List of Recipes¶
The list of available quacc recipes is shown below. The "Req'd Extras" column specifies any additional recipe-specific dependencies that must be installed beyond those mentioned in "Calculator Setup".
DFTB+¶
Info
DFTB+ is especially useful for periodic GFN-xTB calculations and the DFTB+ method based on Slater-Koster parameters.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| DFTB+ Static | @job |
quacc.recipes.dftb.core.static_job | |
| DFTB+ Relax | @job |
quacc.recipes.dftb.core.relax_job |
EMT¶
Info
Effective medium theory (EMT) is a semi-empirical method for modeling solids that is predominantly used for prototyping workflows. Because it is solely for demonstration purposes, it only supports the following metals: Al, Ni, Cu, Pd, Ag, Pt, and Au.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| EMT Static | @job |
quacc.recipes.emt.core.static_job | |
| EMT Relax | @job |
quacc.recipes.emt.core.relax_job | |
| EMT Bulk to Defects | @flow |
quacc.recipes.emt.defects.bulk_to_defects_flow | quacc[defects] |
| EMT Bulk to Slabs | @flow |
quacc.recipes.emt.slabs.bulk_to_slabs_flow | |
| EMT Phonons | @flow |
quacc.recipes.emt.phonons.phonon_flow | quacc[phonons] |
| EMT Bulk to Deformations | @flow |
quacc.recipes.emt.elastic.bulk_to_deformations_flow |
Gaussian¶
Info
Gaussian is an extremely popular molecular DFT code that is quite robust and easy to use.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| Gaussian Static | @job |
quacc.recipes.gaussian.core.static_job | |
| Gaussian Relax | @job |
quacc.recipes.gaussian.core.relax_job |
GULP¶
Info
GULP is especially useful for periodic GFN-FF calculations and force field methods. GULP can be downloaded and installed here.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| GULP Static | @job |
quacc.recipes.gulp.core.static_job | |
| GULP Relax | @job |
quacc.recipes.gulp.core.relax_job |
Lennard Jones¶
Info
Lennard Jones (LJ) is an empirical potential that is predominantly used for prototyping workflows for molecules.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| LJ Static | @job |
quacc.recipes.lj.core.static_job | |
| LJ Relax | @job |
quacc.recipes.lj.core.relax_job | |
| LJ Frequency | @job |
quacc.recipes.lj.core.freq_job |
MLPs¶
Info
Machine-learned interatomic potentials are a class of machine learning models that are trained to reproduce the potential energy surface of a system. The following pre-trained, "universal" MLPs are supported: CHGNet, M3GNet, and MACE.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| MLP Static | @job |
quacc.recipes.mlp.core.static_job | quacc[mlp] |
| MLP Relax | @job |
quacc.recipes.mlp.core.relax_job | quacc[mlp] |
| MLP Phonons | @flow |
quacc.recipes.mlp.phonons.phonon_flow | quacc[mlp,phonons] |
NewtonNet¶
Info
NewtonNet is a message passing network for deep learning of interatomic potentials and forces, as described here.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| NewtonNet Static | @job |
quacc.recipes.newtonnet.core.static_job | |
| NewtonNet Relax | @job |
quacc.recipes.newtonnet.core.relax_job | |
| NewtonNet Frequency | @job |
quacc.recipes.newtonnet.core.freq_job | |
| NewtonNet TS | @job |
quacc.recipes.newtonnet.ts.ts_job | quacc[sella] |
| NewtonNet IRC | @job |
quacc.recipes.newtonnet.ts.irc_job | quacc[sella] |
| NewtonNet Quasi IRC | @job |
quacc.recipes.newtonnet.ts.quasi_irc_job | quacc[sella] |
ONETEP¶
Info
ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| ONETEP Static | @job |
quacc.recipes.onetep.core.static_job | |
| ONETEP ASE Relax | @job |
quacc.recipes.onetep.core.ase_relax_job |
ORCA¶
Info
ORCA is a free code that is especially useful for molecular DFT calculations with recently developed methods. ORCA can be downloaded and installed here.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| ORCA Static | @job |
quacc.recipes.orca.core.static_job | |
| ORCA Relax | @job |
quacc.recipes.orca.core.relax_job | |
| ORCA Freq | @job |
quacc.recipes.orca.core.freq_job | |
| ORCA ASE Relax | @job |
quacc.recipes.orca.core.ase_relax_job | |
| ORCA ASE Quasi-IRC Perturb | @job |
quacc.recipes.orca.core.ase_quasi_irc_perturb_job |
Psi4¶
Info
Psi4 is an open-source quantum chemistry electronic structure package.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| Psi4 Static | @job |
quacc.recipes.psi4.core.static_job |
Q-Chem¶
Info
Q-Chem is a powerful, general-purpose molecular DFT code with a variety of features.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| Q-Chem Static | @job |
quacc.recipes.qchem.core.static_job | |
| Q-Chem Relax | @job |
quacc.recipes.qchem.core.relax_job | |
| Q-Chem Frequency | @job |
quacc.recipes.qchem.core.freq_job | |
| Q-Chem TS | @job |
quacc.recipes.qchem.ts.ts_job | quacc[sella] |
| Q-Chem IRC | @job |
quacc.recipes.qchem.ts.irc_job | quacc[sella] |
| Q-Chem Quasi IRC | @job |
quacc.recipes.qchem.ts.quasi_irc_job | quacc[sella] |
| Q-Chem Quasi IRC Perturb | @job |
quacc.recipes.qchem.ts.quasi_irc_perturb_job | quacc[sella] |
Quantum ESPRESSO¶
Info
Quantum Espresso is an open-source code for plane-wave, periodic DFT calculations.
TBLite¶
Info
tblite is a code for running GFN-xTB calculations.
| Name | Decorator | Documentation | Req'd Extras |
|---|---|---|---|
| TBLite Static | @job |
quacc.recipes.tblite.core.static_job | |
| TBLite Relax | @job |
quacc.recipes.tblite.core.relax_job | |
| TBLite Frequency | @job |
quacc.recipes.tblite.core.freq_job | |
| TBLite Phonons | @flow |
quacc.recipes.tblite.phonons.phonon_flow | quacc[phonons] |
VASP¶
Info
VASP is a very widely used code for plane-wave, periodic DFT calculations. Quacc has built-in support for automatically fixing failed VASP jobs via Custodian.