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Update Amber easyblock for AmberTools >= 24.x #3868

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Merged
boegel merged 4 commits into from
Aug 13, 2025
Merged

Update Amber easyblock for AmberTools >= 24.x #3868

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b7368d5
Update Amber easyblock - fix tests for AmberTools
pavelToman Aug 4, 2025
6cc9da8
Update amber.py - update test targets for < v24
pavelToman Aug 5, 2025
a6bf5aa
Update amber.py - fix whitespace
pavelToman Aug 5, 2025
769c72a
Update amber.py
pavelToman Aug 5, 2025
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17 changes: 14 additions & 3 deletions easybuild/easyblocks/a/amber.py
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Original file line number Diff line number Diff line change
Expand Up @@ -328,10 +328,13 @@ def install_step(self):

super().install_step()

# Run the tests located in the build directory
# Run the tests
if self.cfg['runtest']:
if LooseVersion(self.version) >= LooseVersion('24'):
testdir = os.path.join(self.builddir, 'test')
if self.name == 'AmberTools':
testdir = os.path.join(self.builddir, 'AmberTools', 'test')
elif self.name == 'Amber':
testdir = os.path.join(self.builddir, 'test')
testname_cs = 'test.cuda.serial'
testname_cp = 'test.cuda.parallel'
else:
Expand All @@ -341,12 +344,16 @@ def install_step(self):
pretestcommands = 'source %s/amber.sh && cd %s' % (self.installdir, testdir)

# serial tests
run_shell_cmd("%s && make test.serial" % pretestcommands)
if LooseVersion(self.version) >= LooseVersion('24'):
run_shell_cmd("%s && make test" % pretestcommands)
else:
run_shell_cmd("%s && make test.serial" % pretestcommands)
if self.with_cuda:
res = run_shell_cmd(f"{pretestcommands} && make {testname_cs}")
if res.exit_code > 0:
self.log.warning("Check the output of the Amber cuda tests for possible failures")

# parallel tests
if self.with_mpi:
# Hard-code parallel tests to use 4 threads
env.setvar("DO_PARALLEL", self.toolchain.mpi_cmd_for('', 4))
Expand All @@ -373,11 +380,15 @@ def sanity_check_step(self):
binaries.append('pmemd.cuda.MPI')
else:
binaries.append('pmemd.cuda_DPFP.MPI')
if self.name == 'AmberTools':
binaries.append('gem.pmemd')

if self.with_mpi:
binaries.extend(['sander.MPI'])
if self.name == 'Amber':
binaries.append('pmemd.MPI')
if self.name == 'AmberTools':
binaries.append('gem.pmemd.MPI')

custom_paths = {
'files': [os.path.join(self.installdir, 'bin', binary) for binary in binaries],
Expand Down