Allow compiling QCxMS with GCC - Githubissues

qcxms / QCxMS

Quantum mechanic mass spectrometry calculation program

https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html

GNU Lesser General Public License v3.0

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Allow compiling QCxMS with GCC #47

Closed awvwgk closed 2 years ago

awvwgk commented 3 years ago

Fixes some issues which are specific to GCC

build checked with GCC 11.1.0
enable workflow for GCC 11 and GCC 9 on Ubuntu 20.04
use error stop to get non-zero exit codes in case of failures
fix a wrong call to system rather than qccall in iniqm
longer seed required for random number generator in GFortran runtime

Probably needs one additional manual check regarding performance and correctness against an Intel compiled binary before merging.