Parsing ORCA output files

The ORCA output can be parsed using the OrcaOutput class.

Example

DFT calculation was used to optimize ethylene geometry. Let’s see some basic information about the calculation!

The ORCA output is in ethylene_geometry.out file.

# import PyORCA
import pyorca as po

# parse the ORCA output file
data = po.OrcaOutput.parse_file('ethylene_geometry.out')

# see what was the ORCA input file name
print('The input file name:', data.input_filename)

# see what was the calculation input
print('The ORCA input was:')
print(data.input_text)

# check that the calculation terminated normally
print('Did calculation terminate normally:', data.terminated_normally)

# see how long the ORCA calculation took
print('The calculation took', data.duration)

The input file name: runtime/ethylene_geometry.inp
The ORCA input was:
! B3LYP def2-TZVP def2/J OPT TightOpt FREQ

* xyz 0 1
   C       -8.44174        0.21370        0.00000
   C       -7.17489        0.62142        0.00000
   H       -8.71487       -0.72541        0.47062
   H       -9.21135        0.81722       -0.47062
   H       -6.40529        0.01790        0.47062
   H       -6.90176        1.56053       -0.47062
*

Did calculation terminate normally: True
The calculation took 0:01:37.776000

We can see what was the calculation input, and that the calculation took just under 15 seconds!

The results of the calculation can be accessed in OrcaOutput.calculations.