qe_micro_tools

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This project offers a collection of utilities for parsing and processing Quantum ESPRESSO output files and for preparing input files for Quantum ESPRESSO, BerkeleyGW (BGW), and Wannier90 workflows.

Installation

pip install .

Usage

The tools provided by qe-micro-tools can be used to extract structural information from Quantum ESPRESSO XML output files (data-file-schema.xml).

For example the tool print_cell with the file specified:

print_cell data-file-schema.xml

prints the unit cell vectors:

CELL_PARAMETERS angstrom
     2.4653562700     -0.0000000000      0.0000000000
    -1.2326781350      2.1350657027      0.0000000000
     0.0000000000      0.0000000000     20.0000000000

The atomic coordinates can be extracted using:

print_coords data-file-schema.xml

which prints:

ATOMIC_POSITIONS angstrom
C      0.0000000000     -0.0000150866      8.2501247404
C      1.2326781350      0.7116419763      8.2507044623
C      1.2326781350      0.7116058553     11.7492947302
C      0.0000000000      1.4232392491     11.7498760670

The utilities read the Quantum ESPRESSO XML file directly and print the extracted information in a format compatible with common Quantum ESPRESSO input/output conventions.

Command-line options

Both print_cell and print_coords are command line tools with the following parameters:

print_cell

print_cell --help

Output:

usage: print_cell [-h] [--format {qe,wan}] [--save | --no-save] XML_FILE

Extract and print unit-cell lattice vectors from a Quantum ESPRESSO XML output file.

positional arguments:
  XML_FILE           Path to the Quantum ESPRESSO XML file.

options:
  -h, --help         show this help message and exit
  --format {qe,wan}  Output format. 'qe' prints lattice vectors in Quantum ESPRESSO format; 'wan' prints them in Wannier90 format. (default: qe)
  --save, --no-save  Save output to file or print to stdout.

print_coords

print_coords --help

Output:

usage: print_coords [-h] [--format {qe,wan}] [--save | --no-save] XML_FILE

Extract and print atomic coordinates from a Quantum ESPRESSO XML output file.

positional arguments:
  XML_FILE           Path to the Quantum ESPRESSO XML file.

options:
  -h, --help         show this help message and exit
  --format {qe,wan}  Output format. 'qe' prints coordinates in Quantum ESPRESSO format; 'wan' prints them in Wannier90 format. (default: qe)
  --save, --no-save  Save output to file or print to stdout.

License

qe-micro-tools is distributed under the terms of the MIT license.