Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

gromacs: make it possible to disable single precision as build target. #3501

Merged
merged 2 commits into from
Nov 13, 2024
Merged

gromacs: make it possible to disable single precision as build target. #3501

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
539af08
gromacs: make it possible to disable single precision as build target.
akesandgren Nov 7, 2024
2739cf0
gromacs: make single precision default value True.
akesandgren Nov 11, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
9 changes: 8 additions & 1 deletion easybuild/easyblocks/g/gromacs.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -63,6 +63,8 @@ def extra_options():
extra_vars.update({
'double_precision': [None, "Build with double precision enabled (-DGMX_DOUBLE=ON), " +
"default is to build double precision unless CUDA is enabled", CUSTOM],
'single_precision': [True, "Build with single precision enabled (-DGMX_DOUBLE=OFF), " +
"default is to build single precision", CUSTOM],
'mpisuffix': ['_mpi', "Suffix to append to MPI-enabled executables (only for GROMACS < 4.6)", CUSTOM],
'mpiexec': ['mpirun', "MPI executable to use when running tests", CUSTOM],
'mpiexec_numproc_flag': ['-np', "Flag to introduce the number of MPI tasks when running tests", CUSTOM],
Expand Down Expand Up @@ -744,10 +746,15 @@ def run_all_steps(self, *args, **kwargs):
'mpi': 'install'
}

precisions = ['single']
precisions = []
if self.cfg.get('single_precision'):
precisions.append('single')
if self.cfg.get('double_precision') is None or self.cfg.get('double_precision'):
precisions.append('double')

if precisions == []:
raise EasyBuildError("No precision selected. At least one of single/double_precision must be unset or True")

mpitypes = ['nompi']
if self.toolchain.options.get('usempi', None):
mpitypes.append('mpi')
Expand Down
Loading