vesta-espresso

vesta-espresso is an ultra-lightweight Python package that allows you to open Quantum ESPRESSO input files in VESTA. Mac users can simply download the app from the releases page and use VESTA to open QE files from Finder like you would with a CIF or VASP POSCAR. Windows/Linux users can install the command line tool with pip and open the files in VESTA by simply typing vesta-espresso <input file> in your terminal. See below for installation instructions.

The script and app can accept both Quantum ESPRESSO input files and other VESTA-supported formats (which will be passed to VESTA as is without any processing), or any combination thereof. QE files are converted to a hidden VASP POSCAR file, which itself is opened in VESTA. The package does not perform any symmetry analysis or reduction, simply format and unit conversion.

Currently, vesta-espresso supports all types and units of structure specification (alat, crystal, angstrom, etc.), including all ibrav != 0, except for crystal_sg (i.e., specifying the space group and inequivalent atoms).

Requirements

1. VESTA. I tested with version 3.5.6, but any decently modern version should work.
2. Command line only: python >= 3.8. The macOS app is compiled and doesn't need python.

Installation Instructions

Mac

Download the .dmg file from the releases page and install it the usual way. If VESTA was installed the default way, you don't need to configure anything, the VESTA (ESPRESSO).app should just work.

If you add it to your Dock, you'll be able to drag Quantum ESPRESSO input files with the extensions .in or .pwi onto the icon to open them in VESTA, or right-click them in Finder and select 'Open With -> Vesta (ESPRESSO).app'. You can also change the default app to VESTA (ESPRESSO).app as well.

Note that you can't use the open dialogue within VESTA to open Quantum ESPRESSO files. The app only acts as a wrapper around VESTA and doesn't add any functionality to the program itself, since VESTA is closed source.

If you'd like to use vesta-espresso from the command line, simply add the following to your ~/.bashrc or equivalent:

alias vesta="/Applications/VESTA\ \(ESPRESSO\).app/Contents/Resources/vesta-espresso.dist/vesta-espresso"

Now you can call VESTA from the command line with both Quantum ESPRESSO files and any other natively supported files:

vesta file1.in file2.pwi file3.cif file4.vasp

Command Line Installation

If you're using Linux or you just want to use the script without the Mac App (i.e., no Finder integration), you can install it with pip. I haven't tested this on Windows.

# Activate venv, or user pip install --user, or whatever you prefer
pip install git+https://github.com/oashour/vesta-espresso.git

For Linux, you need to add the VESTA binary to your path (it should have the default name VESTA)

export PATH=/path/to/vesta/bin:$PATH

On Mac, you don't need to do anything if VESTA is installed in the default location (/Applications/VESTA/VESTA.app). If it's not, adding it to the path won't work (see this bug on the google group), so you'll need to create an alias instead.

alias VESTA="/path/to/VESTA.app/Contents/MacOS/VESTA"

You can now use the vesta-espresso command, which I recommend aliasing to vesta in .bashrc since it can work with both QE and natively-supported input files.

Under the hood

The QE input to POSCAR conversion is based on a heavily stripped-down version of pymatgen-io-espresso, with f90nml, an ultralight Fortran namelist parser, as the sole dependency. Using pymatgen-io-espresso with this project (as in v0.0.1) lead to a huge package/app due to the Pymatgen dependency (700+ MB). On the other hand, installing vesta-espresso with pip takes up about 300 kB, and the entire Mac app is 10-20 MB and has no external dependencies, just drag and drop.

The Mac app is compiled using Nuitka, then a lightweight app bundle is created using Platypus, and finally bundled into a .dmg using create-dmg.