From e1e0ccecb561043d7877866a4562d021f6a6ded5 Mon Sep 17 00:00:00 2001 From: lucamar Date: Fri, 27 Apr 2018 10:56:06 +0200 Subject: [PATCH 1/2] Update gromacs_check.py The new default version of `GROMACS` on Dom and Piz Daint is `2018` since April 24th and the output format of the energy line has slightly changed with respect to previous versions. --- cscs-checks/apps/gromacs/gromacs_check.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cscs-checks/apps/gromacs/gromacs_check.py b/cscs-checks/apps/gromacs/gromacs_check.py index f198ed269b..4739ceb0e0 100644 --- a/cscs-checks/apps/gromacs/gromacs_check.py +++ b/cscs-checks/apps/gromacs/gromacs_check.py @@ -18,9 +18,9 @@ def __init__(self, name, output_file, **kwargs): self.keep_files = [output_file] energy = sn.extractsingle(r'\s+Potential\s+Kinetic En\.\s+Total Energy' - r'\s+Temperature\s+Pressure \(bar\)\n' + r'\sConserved En\.\s+Temperature\n' r'(\s+\S+){2}\s+(?P\S+)(\s+\S+){2}\n' - r'\s+Constr\. rmsd', + r'\sPressure \(bar\)\s+Constr\. rmsd', output_file, 'energy', float, item=-1) energy_reference = -3270799.9 energy_diff = sn.abs(energy - energy_reference) From b3361b2499f06ccdc342b1c0987c68ac26779fb9 Mon Sep 17 00:00:00 2001 From: lucamar Date: Fri, 27 Apr 2018 12:37:48 +0200 Subject: [PATCH 2/2] Update gromacs_check.py Added missing `+` in the pattern match --- cscs-checks/apps/gromacs/gromacs_check.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cscs-checks/apps/gromacs/gromacs_check.py b/cscs-checks/apps/gromacs/gromacs_check.py index 4739ceb0e0..ae45a13ee3 100644 --- a/cscs-checks/apps/gromacs/gromacs_check.py +++ b/cscs-checks/apps/gromacs/gromacs_check.py @@ -18,9 +18,9 @@ def __init__(self, name, output_file, **kwargs): self.keep_files = [output_file] energy = sn.extractsingle(r'\s+Potential\s+Kinetic En\.\s+Total Energy' - r'\sConserved En\.\s+Temperature\n' + r'\s+Conserved En\.\s+Temperature\n' r'(\s+\S+){2}\s+(?P\S+)(\s+\S+){2}\n' - r'\sPressure \(bar\)\s+Constr\. rmsd', + r'\s+Pressure \(bar\)\s+Constr\. rmsd', output_file, 'energy', float, item=-1) energy_reference = -3270799.9 energy_diff = sn.abs(energy - energy_reference)