fixes for GAMESS-US easyblock (WIP) #1925
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houndci-bot
reviewed
Jan 14, 2020
| # patch hardcoded settings in rungms to use values specified in easyconfig file | ||
| rungms = os.path.join(self.builddir, 'rungms') | ||
| extra_gmspath_lines = "set ERICFMT=$GMSPATH/auxdata/ericfmt.dat\nset MCPPATH=$GMSPATH/auxdata/MCP\n" | ||
| try: | ||
| for line in fileinput.input(rungms, inplace=1, backup='.orig'): | ||
| line = re.sub(r"^(\s*set\s*TARGET)=.*", r"\1=%s" % self.cfg['ddi_comm'], line) | ||
| line = re.sub(r"^(\s*set\s*GMSPATH)=.*", r"\1=%s\n%s" % (self.installdir, extra_gmspath_lines), line) | ||
| line = re.sub(r"^(\s*set\s*GMS_OPENMP)=.*", r"\1=%s" % "true", line) # changed in gamess-20190930-R2 for OpenBLAS support |
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| "Enter MPI library (impi, mvapich2, mpt, sockets):": mpilib, | ||
| "Enter MPI library (impi, mpich, mpich2, mvapich2, mpt, sockets):": mpilib, # changed in gamess-20170420R1 | ||
| "Please enter your %s's location: " % mpilib: mpilib_root, | ||
| "Do you want to try LIBCCHEM? (yes/no): ": 'no', | ||
| "Enter full path to OpenBLAS libraries (without 'lib' subdirectory):": mathlib_root, | ||
| "enter this full pathname: ": ''.join([mathlib_root, '/lib']), # changed in gamess-20190930-R2 | ||
| "Optional: Build Michigan State University CCT3 & CCSD3A methods? (yes/no): ": 'no', # changed in gamess-20190930-R2 |
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| "Enter MPI library (impi, mvapich2, mpt, sockets):": mpilib, | ||
| "Enter MPI library (impi, mpich, mpich2, mvapich2, mpt, sockets):": mpilib, # changed in gamess-20170420R1 | ||
| "Please enter your %s's location: " % mpilib: mpilib_root, | ||
| "Do you want to try LIBCCHEM? (yes/no): ": 'no', | ||
| "Enter full path to OpenBLAS libraries (without 'lib' subdirectory):": mathlib_root, | ||
| "enter this full pathname: ": ''.join([mathlib_root, '/lib']), # changed in gamess-20190930-R2 |
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| @@ -171,11 +175,14 @@ def configure_step(self): | |||
| "please hit <return> to compile the GAMESS source code activator": '', | |||
| "please hit <return> to set up your network for Linux clusters.": '', | |||
| "communication library ('sockets' or 'mpi')? ": self.cfg['ddi_comm'], | |||
| "communication library ('serial','sockets' or 'mpi' or 'mixed')? ": self.cfg['ddi_comm'], # changed in gamess-20190930-R2 | |||
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|
I've been looking at GAMESS-US for one of our users. I've not successfully completed it yet, but noticed that |
akesandgren
requested changes
Sep 27, 2020
| @@ -78,7 +79,10 @@ def __init__(self, *args, **kwargs): | |||
| self.testdir = tempfile.mkdtemp() | |||
| # make sure test dir doesn't contain [ or ], rungms csh script doesn't handle that well ("set: No match") | |||
| if re.search(r'[\[\]]', self.testdir): | |||
| raise EasyBuildError("Temporary dir for tests '%s' will cause problems with rungms csh script", self.testdir) | |||
| raise EasyBuildError("Temporary dir for tests '%s' will cause problems with rungms csh script", | |||
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Should probably tell the user why it will cause problems.
| test_file = os.path.join(self.scratch_dir, 'test.txt') | ||
| run_cmd("mkdir -p %s" % self.scratch_dir) | ||
| run_cmd("touch %s" % test_file) | ||
| test_cmd = 'ssh localhost "ls %s"' % test_file |
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This is not a good thing to do. Think building in a container...
If rungms tries to do any ssh-based stuff it is broken and should be fixed.
I don't think I had that problem back in the days I built this by hand.
lexming
pushed a commit
to lexming/easybuild-easyblocks
that referenced
this pull request
Mar 10, 2023
|
Closing as superseded by #3047 |
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(not finished, but it's getting on my nerves having this in my working copy)
cc @guacke