8.1.2. AMS, VASP, Quantum ESPRESSO, and Gaussian reference data

ResultsImporters can extract reference data from AMS, VASP, Quantum ESPRESSO, and Gaussian calculations.

When using a results importer with VASP, Quantum ESPRESSO or Gaussian reference data, the outputs will automatically be converted to AMS format (files named ams.rkf and vasp.rkf, qe.rkf or gaussian.rkf) if such .rkf files do not already exist.

Note

If you ran

this counts as an AMS job since the ams.rkf file should already exist.

Important

For VASP, Quantum ESPRESSO, and Gaussian, the engine added to the engine collection cannot be used to calculate new reference data. It only stores some settings from the original calculations.

Table 8.1 Supported ResultsImporters

ResultsImporter

AMS

VASP

Quantum ESPRESSO

Gaussian

add_neb_singlepoints()

✔

❌

❌

❌

add_pesexploration_singlepoints()

✔

❌

❌

❌

add_pesscan_singlepoints()

✔

❌

❌

❌

add_reaction_energy()

✔

✔

✔

✔

add_singlejob()

✔

✔

✔

✔

add_trajectory_singlepoints()

✔

✔

✔

✔
Table 8.2 Supported properties

Property

AMS

VASP

Quantum ESPRESSO

Gaussian

angle

✔

✔

✔

✔

charges

✔

❌

❌

❌

energy

✔

✔

✔

✔

dihedral

✔

✔

✔

✔

distance

✔

✔

✔

✔

forces

✔

✔

✔

✔

hessian

✔

❌

❌

❌

relative_energies

✔

✔

✔

✔

stress tensor

✔

✔

✔

❌

8.1.2.1. AMS

The main results file from an AMS calculation is called ams.rkf. Set the path to a directory containing ams.rkf, or to the ams.rkf file:

ri = ResultsImporter()
ri.add_singlejob('/path/to/directory_containing_ams_rkf', properties='forces')
# or
ri.add_singlejob('/path/to/ams.rkf', properties='energy')

Engine in the engine collection: The reference calculation’s engine settings will be copied to the shortcut’s engine collection.

8.1.2.2. VASP

Note

If you ran a VASP calculation with the VASP via AMS GUI, this counts as an AMS job since the ams.rkf file should already exist.

Set the path to a directory containing OUTCAR from a VASP job. Example:

ri = ResultsImporter()
ri.add_singlejob('/path/to/directory_containing_OUTCAR', properties='forces')
# or
ri.add_singlejob('/path/to/OUTCAR', properties='energy')

Important

The VASP output file must be called exactly OUTCAR without any file extension.

Conversion to ams.rkf and engine.rkf: A subdirectory AMSJob is created in the directory containing OUTCAR, and the ams.rkf and vasp.rkf files are placed in that directory.

Engine in the engine collection: If the file INCAR exists in the same directory as OUTCAR, the contents of INCAR are copied to the engine collection. The default name for the engine is a condensed version of the INCAR contents. Note that this engine CANNOT be used to calculate new reference data.

8.1.2.3. Quantum ESPRESSO and Gaussian

Note

This section applies if you ran Quantum ESPRESSO as

  • a standalone program (directly launching pw.x)

  • with the AMS GUI in AMS versions up to and including 2023

This section does NOT apply if you ran Quantum ESPRESSO using the interface in AMS2024 or later. It then counts as an AMS job.

Set the path to the standard output file (must have the file extension .out) from a Quantum ESPRESSO or Gaussian job. Example:

ri = ResultsImporter()
ri.add_singlejob('/path/to/job.out', properties='forces')

Conversion to ams.rkf and engine.rkf: If the name of the output file is jobname.out, then if the directory jobname.results exists the AMSJob directory will be created inside jobname.results and ams.rkf and qe.rkf/gaussian.rkf files will be placed in that directory. Otherwise, the directory will be called jobname.AMSJob.

Engine in the engine collection: No input settings are extracted from the Quantum ESPRESSO or Gaussian job. The reference engine will contain “Unknown Quantum ESPRESSO (Gaussian) input”. Note that this engine CANNOT be used to calculate new reference data.

Note

Importing results from VASP, Quantum ESPRESSO, or Gaussian may not be 100% reliable, as the codes are not developed by SCM. ParAMS uses ASE to parse the corresponding output files.