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Merge pull request #16166 from akesandgren/20220831075433_new_pr_Ambe…
…r220 {chem}[foss/2021b] Amber v22.0 w/ Python 3.9.6
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easybuild/easyconfigs/a/Amber/Amber-22.0-foss-2021b-AmberTools-22.3.eb
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name = 'Amber' | ||
local_amber_ver = 22 | ||
local_ambertools_ver = 22 | ||
# Patch levels from https://ambermd.org/AmberPatches.php and https://ambermd.org/ATPatches.php | ||
patchlevels = (3, 0) # (AmberTools, Amber) | ||
version = '%s.%s' % (local_amber_ver, patchlevels[1]) | ||
versionsuffix = '-AmberTools-%s.%s' % (local_ambertools_ver, patchlevels[0]) | ||
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homepage = 'https://ambermd.org/amber.html' | ||
description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing | ||
molecular dynamics and structure prediction.""" | ||
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toolchain = {'name': 'foss', 'version': '2021b'} | ||
toolchainopts = {'usempi': True, 'openmp': True} | ||
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sources = [ | ||
'%%(name)s%s.tar.bz2' % local_amber_ver, | ||
{'filename': 'AmberTools%s.tar.bz2' % local_ambertools_ver, 'alt_location': 'AmberTools'}, | ||
] | ||
patches = [ | ||
{'name': 'AmberTools-20_cmake-locate-netcdf.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-20_fix_xblas_missing_make_dependency.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_CMake-FlexiBLAS.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_DGESVD_workspace_query.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_incorrect_dvout_call.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_incorrect_mexit_calls.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_more_blas_argument_problems.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_multiple_definition.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_potential_use_before_init.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_rism_argument_mismatch.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-21_fix_xray_fftpack_arg_mismatch.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-22_fix_test_missing_cuda_dir.patch', 'alt_location': 'AmberTools'}, | ||
{'name': 'AmberTools-22_fix_missing_error_check_on_test_run.patch', 'alt_location': 'AmberTools'}, | ||
'Amber-22_reduce_precision_of_kmmd_test.patch', | ||
'Amber-22_remove_undeclared_redundant_variable.patch', | ||
] | ||
checksums = [ | ||
'3c887ccbad690fc76ff0b120a3448eae023c08e76582aac07900d4a9708ebd16', # Amber22.tar.bz2 | ||
'1571d4e0f7d45b2a71dce5999fa875aea8c90ee219eb218d7916bf30ea229121', # AmberTools22.tar.bz2 | ||
'473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch | ||
# AmberTools-20_fix_missing_MPI_LIBRARY_error.patch | ||
'0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc', | ||
# AmberTools-20_fix_xblas_missing_make_dependency.patch | ||
'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65', | ||
'9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36', # AmberTools-21_CMake-FlexiBLAS.patch | ||
# AmberTools-21_fix_DGESVD_workspace_query.patch | ||
'560c73e9d8bd159c609098c63a0256cdee78f49e524d06ea94d16d3146f69bcd', | ||
'1054d4007f5c79126a41582e1e80514267cf406416ed6c471574cd708b16319b', # AmberTools-21_fix_incorrect_dvout_call.patch | ||
'd1de8c596119dcedbb809515816f0c98762306c469e9caf2c0b878d9b0a1095f', # AmberTools-21_fix_incorrect_mexit_calls.patch | ||
# AmberTools-21_fix_more_blas_argument_problems.patch | ||
'c6279b57752239184b942d37f760749494ae0eff95236f3368c76ac0d2726a7c', | ||
'ce30eeaba9feea53aa115e4b0dcc5be943b8a55abe322480c807ca7ea963d83b', # AmberTools-21_fix_multiple_definition.patch | ||
# AmberTools-21_fix_potential_use_before_init.patch | ||
'377e645b5bd2c91ebb4d0b6fbca0407a94289e5ddc5b1e7ed0cb0b0724ad2139', | ||
# AmberTools-21_fix_rism_argument_mismatch.patch | ||
'14255e5739cec39303df570f06820c7532f7395e1b73b1e4104377984e2c9fc1', | ||
# AmberTools-21_fix_xray_fftpack_arg_mismatch.patch | ||
'99c954e693659efc2a1d121f91510f56408006f0751d91595f45a34b03364e2f', | ||
'fb1ab74314d7816169bb9f3f527b78085654aae2825c52cebf50a5760401b737', # AmberTools-22_fix_test_missing_cuda_dir.patch | ||
# AmberTools-22_fix_missing_error_check_on_test_run.patch | ||
'a86eee60bd65c16a849469e303cb99dfc207cbadd2ae9e70b9ff580ced785475', | ||
'b5855866c63c2ee860a5e6ad6f618ac4dab7072f5caae95769d4b2457d616a8e', # Amber-22_reduce_precision_of_kmmd_test.patch | ||
# Amber-22_remove_undeclared_redundant_variable.patch | ||
'b94900c2178dd6dbf2824b17074980a3e5e6e71b38c0b2b30e1f147e4e1ac8cb', | ||
] | ||
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builddependencies = [ | ||
('CMake', '3.21.1'), | ||
('Bison', '3.7.6'), | ||
('flex', '2.6.4'), | ||
('make', '4.3'), | ||
] | ||
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dependencies = [ | ||
('zlib', '1.2.11'), | ||
('bzip2', '1.0.8'), | ||
('Python', '3.9.6'), | ||
('SciPy-bundle', '2021.10'), # mpi4py required for MMPBSA | ||
('Perl', '5.34.0'), | ||
('Boost', '1.77.0'), | ||
('libreadline', '8.1'), | ||
('matplotlib', '3.4.3'), | ||
('netCDF', '4.8.1'), | ||
('netCDF-Fortran', '4.5.3'), | ||
('PnetCDF', '1.12.3'), | ||
('Tkinter', '3.9.6'), | ||
('X11', '20210802'), | ||
] | ||
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# All tests are expected to pass or be skipped | ||
runtest = True | ||
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static = False | ||
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moduleclass = 'chem' |
29 changes: 29 additions & 0 deletions
29
easybuild/easyconfigs/a/Amber/Amber-22_reduce_precision_of_kmmd_test.patch
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Reduce the number of digits checked for kmmd_pmemd/kmmd_pmemd:gb tests. | ||
Partially ok:ed by Amber devs. They will investigate and come back with | ||
more info. | ||
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Åke Sandgren, 2022-08-25 | ||
diff -ru amber22_src.orig/test/kmmd/kmmd_pmemd/Run.kmmd amber22_src/test/kmmd/kmmd_pmemd/Run.kmmd | ||
--- amber22_src.orig/test/kmmd/kmmd_pmemd/Run.kmmd 2022-04-09 03:11:47.000000000 +0200 | ||
+++ amber22_src/test/kmmd/kmmd_pmemd/Run.kmmd 2022-08-25 10:52:13.397649018 +0200 | ||
@@ -64,7 +64,7 @@ | ||
#cp $output $output.save | ||
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##diff the test and reference | ||
-../../dacdif -t 2 $output.save $output | ||
+../../dacdif -a 0.03 $output.save $output | ||
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/bin/rm -f mdin mdinfo mdcrd mdfrc restrt logfile tidied*txt *.dat | ||
exit(0) | ||
diff -ru amber22_src.orig/test/kmmd/kmmd_pmemd_gb/Run.kmmd amber22_src/test/kmmd/kmmd_pmemd_gb/Run.kmmd | ||
--- amber22_src.orig/test/kmmd/kmmd_pmemd_gb/Run.kmmd 2022-04-09 03:11:47.000000000 +0200 | ||
+++ amber22_src/test/kmmd/kmmd_pmemd_gb/Run.kmmd 2022-08-25 10:52:20.981592091 +0200 | ||
@@ -64,7 +64,7 @@ | ||
#cp $output $output.save | ||
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##diff the test and reference | ||
-../../dacdif -t 2 $output.save $output | ||
+../../dacdif -a 0.01 $output.save $output | ||
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/bin/rm -f mdin mdinfo mdcrd mdfrc restrt tidied*txt *.dat | ||
exit(0) |
26 changes: 26 additions & 0 deletions
26
easybuild/easyconfigs/a/Amber/Amber-22_remove_undeclared_redundant_variable.patch
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Remove the undeclared (and unused) variable i from the private clause | ||
in an OpenMP pragma, which otherwise results in an error: | ||
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93 | !$omp parallel do private(ihkl,i,f,angle) | ||
| 1 | ||
Error: Symbol i at (1) has no IMPLICIT type | ||
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Bob Dröge, University of Groningen, 2022-08-18 | ||
--- amber22_src.orig/src/pmemd/src/xray/src/xray_non_bulk_impl_cpu.F90 2022-08-18 13:12:24.807724049 +0200 | ||
+++ amber22_src/src/pmemd/src/xray/src/xray_non_bulk_impl_cpu.F90 2022-08-18 13:12:42.039809811 +0200 | ||
@@ -90,7 +90,7 @@ | ||
call check_precondition(size(frac, 2) == size(scatter_type_index)) | ||
call check_precondition(size(hkl, 2) == size(atomic_scatter_factor, 1)) | ||
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- !$omp parallel do private(ihkl,i,f,angle) | ||
+ !$omp parallel do private(ihkl,f,angle) | ||
do ihkl = 1, size(hkl, 2) | ||
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! Fhkl = SUM( fj * exp(2 * M_PI * i * (h * xj + k * yj + l * zj)) ), | ||
@@ -127,4 +127,4 @@ | ||
end subroutine calc_f_non_bulk | ||
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-end module xray_non_bulk_impl_cpu_module | ||
\ No newline at end of file | ||
+end module xray_non_bulk_impl_cpu_module |
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