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rewrite GROMACS easyblock to build all four variations in the same build #1991

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Merged
boegel merged 51 commits into from
May 18, 2020
Merged

rewrite GROMACS easyblock to build all four variations in the same build #1991

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4d860a6
Rewrite gromacs easyblock to build all four variations in the same bu…
akesandgren Mar 14, 2020
b13271d
Fix some long lines
akesandgren Mar 14, 2020
8ce9ef8
Appease Hound
akesandgren Mar 14, 2020
66153b5
Fix indentation error from last commit
akesandgren Mar 14, 2020
6f52fda
Fix multiline if-stmt
akesandgren Mar 14, 2020
133aa90
More fixes to indentation to try to appease Hound
akesandgren Mar 14, 2020
2a56173
Merge branch 'develop' into make_gromacs_build_all_variants_in_one_go
akesandgren Apr 3, 2020
d22dded
Change from self.cfg[] to self.cfg.get() where appropriate.
akesandgren Apr 3, 2020
e7bd200
gromacs.py: Anchor re.searches for configopts a bit
akesandgren Apr 7, 2020
5bca9c2
gromacs.py: Make variable name for list of precisions more explicit
akesandgren Apr 7, 2020
4c5f324
gromacs.py; set self.variants_to_build as len(configopts) instead of …
akesandgren Apr 7, 2020
247b804
Enhance explanation of how double_precision works
akesandgren Apr 7, 2020
f30dc63
gromacs.py: separate_build_dir is default for CMakeMake now
akesandgren Apr 7, 2020
207e80f
gromacs.py: Appease Hound
akesandgren Apr 7, 2020
215ef78
gromacs.py: Fix trailing whitespace
akesandgren Apr 7, 2020
e4d39d8
gromacs.py: Improve handling of double precision with/without CUDA
akesandgren May 8, 2020
d21a300
gromacs.py: Simplify handling of double precision + CUDA combination
akesandgren May 8, 2020
e47cdd3
gromacs.py:; Fix overindentation
akesandgren May 8, 2020
c17afb0
gromacs.py: Fix typo in call to is_double_precision_cuda_build
akesandgren May 8, 2020
867facd
gromacs.py: Simpify checing of configopts for double precision and MPI
akesandgren May 8, 2020
b31eda3
gromacs.py: Fix typo
akesandgren May 8, 2020
705e095
gromacs.py: Convert one more re.search(self.DP_patter...)
akesandgren May 8, 2020
c1153de
gromacs.py: Remove unused print_msg
akesandgren May 8, 2020
429f0bd
gromacs.py: Simplify is_double_precision_cuda_build
akesandgren May 8, 2020
52fc223
gromacs.py: pick the DP_pattern from prec_opts
akesandgren May 8, 2020
a61bde7
gromacs.py: Drop use of dynamic and use self.cfg['build_shared_libs']…
akesandgren May 8, 2020
8a897fe
gromacs.py: Make older versions of GROMACS behave correctly with self…
akesandgren May 8, 2020
05f18d2
gromacs.py: Fix handling of runtest
akesandgren May 12, 2020
77e9ab1
gromacs.py: Revert uses of self.cfg on *opts and *_cmd to self.cfg['x…
akesandgren May 12, 2020
009fb76
gromacs.py: remove trailing whitespace in comment
akesandgren May 12, 2020
32dde9a
gromacs.py: Small update to runtest handling.
akesandgren May 12, 2020
245b911
gromacs.py: Rename DP_pattern to double_prec_pattern
akesandgren May 18, 2020
ce600fa
Set mpi_numprocs = self.cfg.get('mpi_numprocs', 0) and use mpi_numpro…
akesandgren May 18, 2020
ea37808
gromacs.py: Make code safe from accidentally doing which(None) when s…
akesandgren May 18, 2020
f379f9c
gromacs.py: Make code easier to read when dealing with PYTHON_EXECUTABLE
akesandgren May 18, 2020
273e7e4
gromacs.py: Update comment about use of Python and GMXAPI
akesandgren May 18, 2020
cb42cbe
gromacs.py: Remove some inline returns and fix a typo in a comment
akesandgren May 18, 2020
f891919
geromacs.py: Fix a typo in a comment.
akesandgren May 18, 2020
b451fc1
gromacs.py: Use 'x' as for loop variable instead of libnames.
akesandgren May 18, 2020
fc04a19
gromacs.py: Fix typo in comment and delete useless initialization of …
akesandgren May 18, 2020
e65b698
gromacs.py: Fix typo, precicion -> precision
akesandgren May 18, 2020
4ae4613
gromacs.py: Use default value in self.cfg.get('mpisuffix', '_mpi')
akesandgren May 18, 2020
f0ff29e
gromacs.py: Chagnge log message from "Building these versions" to "Bu…
akesandgren May 18, 2020
52a97c5
gromacs.py: Change variable names from save_xxx to orig_xxx
akesandgren May 18, 2020
30e88bc
gromacs.py: Simplify updates of xxxopts a bit.
akesandgren May 18, 2020
5dbc342
gromacs.py: Need to change install_cmd to make for all versions or we…
akesandgren May 18, 2020
ecf6896
gromacs.py: Appease Hound
akesandgren May 18, 2020
fcc6349
gromacs.py: Separate config value of mpiexec from the actual path of …
akesandgren May 18, 2020
484c159
gromacs.py: Simplify updates of xxxopts a bit more.
akesandgren May 18, 2020
8123ed2
gromacs.py: change from old_runtest to orig_runtest
akesandgren May 18, 2020
bb0caaa
gromacs.py: Add homepage url to output about regression suite.
akesandgren May 18, 2020
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