Exporting gfortran PATH in QUANTUM MOBILE

[mirshowkat07]

Dear Developers/Users

Our group is exploring the quantum mobile software in VM mode using a virtual box.
From the quantum mobile website, I found that there are several pre-installed tools such as atomistic (xcrysden, jmol, cif2cell, ase, pymatgen, seekpath, spglib, pycifrw), visualization (grace, gnuplot, matplotlib, bokeh, jupyter), simulation environment (slurm, OpenMPI, FFT/BLAS/LAPACK, gcc, gfortran, singularity).

While GCC and other tools such as grace can be accessed directly through the terminal (or the computation tools which can be activated using workon command).

I was wondering if there is a way to load gfortran and fftw/opemmpi libs or any other package so that I can install other software like WIEN2K in a quantum mobile VM.

Though, I can install the gfortran and fftw3 from the source code, but I don't want to reinstall these packages to unnecessarily occupy the space of my system.

I would highly appreciate any help in this regard, that is how to export or load the compilers in QUANTUM mobile).

Warm regards
Dr. Showkat Mir
Postdoc University of Kashmir,
Srinagar, J&K 193121

[ltalirz]

Hi Showkat, the quantum mobile developers switched some time ago to installing software packages via conda, see https://quantum-mobile.readthedocs.io/en/latest/users/use.html#working-with-conda

conda-forge also provides fft libraries, compilers and mpi libraries.

You could either use an existing environment or create your own.
For an example of the dependencies of such a package, see the dependencies of quantum espresso
https://github.com/conda-forge/qe-feedstock/blob/dc15f22253f4654102e3bb8ba1f0175f893c9dc1/recipe/meta.yaml#L16