Fix TREXIO installation in the Verificarlo workflow #55

q-posev · 2021-12-13T09:59:23Z

Install trexio was failing due to the missing C compiler (cause the workflow is running in a verificarlo container).

Fix this by configuring TREXIO with GNU compilers (gcc-7 and gfortran-7) that are available in the verificarlo container.
Also install BLAS and LAPACK due to the recent change in the configure.ac of QMCkl (now both libs are required)
Fix bug due to the use of byte-strings to get the EXTRA_DIST in tools/build_makefile.py

TODO : upgrade the TREXIO version in .yml files when QMCkl is upgraded to use the recent TREXIO basis set format from v.2.0.

specify CC and FC at configure time

bd7f0a6

q-posev changed the title ~~Fix TREXIO installation in the Verificarlo worflow~~ Fix TREXIO installation in the Verificarlo workflow Dec 13, 2021

q-posev marked this pull request as draft December 13, 2021 10:06

q-posev added 4 commits December 13, 2021 11:11

use verificarlo-c instead of verificarlo-f

3a2a949

install TREXIO in ci_install.sh script

c11403d

use GNU compiler instead of verificarlo ones to build TREXIO

d7b3c62

install BLAS and LAPACK due to the recent change in configure of QMCkl

69e1f0d

q-posev marked this pull request as ready for review December 13, 2021 11:58

q-posev added 3 commits December 13, 2021 13:24

Fix QMCkl pre-build issue

f664b8c

move TREXIO installation back to .yml file and downgrade to v.1.1.0

9259af5

formatting .yml

7b716dc

q-posev requested a review from scemama December 13, 2021 12:53

scemama merged commit 12fc653 into master Dec 14, 2021

scemama deleted the fix-trexio-with-verificarlo branch December 14, 2021 09:43

Provide feedback