issues with aiida-siesta

[chrisjsewell]

as reported by @bosonie:

Dear all, I found few issues to run aiida_siesta in the quantum mobile (blame on me that I never checked before), I prepared a simple set of instructions to make the life easy if anyone wants to try for real aiida_siesta in the quantum mobile.

In order to run aiida_siesta, a new code needs to be installed.

verdi code setup

Label: siesta-v4.1-rc1-siesta-bis Description []: siesta vv4.1-rc1, but now with right path Default calculation input plugin: siesta.siesta Installed on target computer? [True]: Computer: localhost Remote absolute path: /usr/local/bin/siesta Prepend text ulimit -s unlimited

In order to explore the functionalities exposed in the video (not in last release of aiida_siesta)

git clone https://github.com/albgar/aiida_siesta_plugin.git cd aiida_siesta_plugin pip install -e . reentry scan verdi daemon restart

In order to try out the "protocol system".

wget https://icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/nc-sr-04_pbe_standard-psf.tgz wget https://icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/nc-sr-04_pbe_stringent-psf.tgz tar -xf nc-sr-04_pbe_stringent-psf.tgz tar -xf nc-sr-04_pbe_standard-psf.tgz verdi data psf uploadfamily nc-sr-04_pbe_stringent-psf nc-sr-04_pbe_stringent-psf "Scalar Relativistic psf strinegnt" verdi data psf uploadfamily nc-sr-04_pbe_standard-psf nc-sr-04_pbe_standard-psf "Scalar Relativistic psf"

Maybe you have a place where you store these information. Otherwise just keep them as a reference in case you get some questions on it.

[bosonie]

The code bug was reported and fixed in #42 . The rest is due to aiida_siesta not having a recent release.