4.6.2. AMS, VASP and Quantum ESPRESSO reference data¶
ResultsImporters can extract reference data from AMS, VASP, and Quantum ESPRESSO calculations.
When using a shortcut with VASP or Quantum ESPRESSO reference data, the outputs will automatically be converted to
AMS format (files named ams.rkf and vasp.rkf or qe.rkf) if such .rkf files do not already exist.
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.
Important
For VASP and Quantum ESPRESSO, the engine added to the engine collection cannot be used to calculate new reference data. It only stores some settings from the original calculations.
| ResultsImporter | AMS | VASP | Quantum ESPRESSO |
|---|---|---|---|
add_neb_singlepoints() |
✔ | ❌ | ❌ |
add_pesexploration_singlepoints() |
✔ | ❌ | ❌ |
add_pesscan_singlepoints() |
✔ | ❌ | ❌ |
add_reaction_energy() |
✔ | ✔ | ✔ |
add_singlejob() |
✔ | ✔ | ✔ |
add_trajectory_singlepoints() |
✔ | ✔ | ✔ |
| Property | AMS | VASP | Quantum ESPRESSO |
|---|---|---|---|
| angle | ✔ | ✔ | ✔ |
| charges | ✔ | ❌ | ❌ |
| energy | ✔ | ✔ | ✔ |
| dihedral | ✔ | ✔ | ✔ |
| distance | ✔ | ✔ | ✔ |
| forces | ✔ | ✔ | ✔ |
| hessian | ✔ | ❌ | ❌ |
| relative_energies | ✔ | ✔ | ✔ |
| stress tensor | ✔ | ✔ | ✔ |
4.6.2.1. 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.
4.6.2.2. 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')
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.
4.6.2.3. Quantum ESPRESSO¶
Set the path to the standard output file (often ending in .out) from a Quantum ESPRESSO 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 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 job. The reference engine will contain “Unknown Quantum ESPRESSO input”. Note that this engine CANNOT be used to calculate new reference data.