diff --git a/easybuild/easyconfigs/a/AmberTools/AmberTools-25.2-foss-2024a.eb b/easybuild/easyconfigs/a/AmberTools/AmberTools-25.2-foss-2024a.eb new file mode 100644 index 000000000000..fafe6bc87a3e --- /dev/null +++ b/easybuild/easyconfigs/a/AmberTools/AmberTools-25.2-foss-2024a.eb @@ -0,0 +1,96 @@ +easyblock = 'EB_Amber' + +name = 'AmberTools' +local_ambertools_ver = 25 +# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php +patchlevels = (2, 0) # (AmberTools, Amber) +version = '%s.%s' % (local_ambertools_ver, patchlevels[0]) + +homepage = 'https://ambermd.org/' +description = """AmberTools consists of several independently developed packages that work well by themselves, + and with Amber itself. The suite can also be used to carry out complete molecular dynamics simulations, + with either explicit water or generalized Born solvent models.""" + +toolchain = {'name': 'foss', 'version': '2024a'} +toolchainopts = {'usempi': True} + +# download requires registration +local_download_credentials = '?Name=Easybuild&Institution=Easybuild&City=Internet&State=Other&Country=Belgium' +source_urls = ['https://ambermd.org/cgi-bin/AmberTools%s-get.pl' % local_ambertools_ver] +sources = [{ + 'download_filename': local_download_credentials, + 'filename': 'AmberTools%s.tar.bz2' % local_ambertools_ver, +}] +patches = [ + 'AmberTools-20_cmake-locate-netcdf.patch', + 'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch', + 'AmberTools-20_fix_xblas_missing_make_dependency.patch', + 'AmberTools-21_CMake-FlexiBLAS.patch', + 'AmberTools-21_fix_incorrect_dvout_call.patch', + 'AmberTools-21_fix_potential_use_before_init.patch', + 'AmberTools-21_fix_rism_argument_mismatch.patch', + 'AmberTools-21_fix_xray_fftpack_arg_mismatch.patch', + 'AmberTools-25_fix_test_missing_dirs.patch', +] +checksums = [ + {'AmberTools25.tar.bz2': 'ac009b2adeb25ccd2191db28905b867df49240e038dc590f423edf0d84f8a13b'}, + {'AmberTools-20_cmake-locate-netcdf.patch': '473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0'}, + {'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch': + '0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc'}, + {'AmberTools-20_fix_xblas_missing_make_dependency.patch': + 'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65'}, + {'AmberTools-21_CMake-FlexiBLAS.patch': '9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36'}, + {'AmberTools-21_fix_incorrect_dvout_call.patch': + '1054d4007f5c79126a41582e1e80514267cf406416ed6c471574cd708b16319b'}, + {'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'}, + {'AmberTools-25_fix_test_missing_dirs.patch': '1c4c44cb012b625933781e9811f1657d5ddfd14cfbf4894bb1f767995eadc3b6'}, +] + +builddependencies = [ + ('CMake', '3.29.3'), + ('pkgconf', '2.2.0'), + ('Bison', '3.8.2'), + ('flex', '2.6.4'), + ('make', '4.4.1'), + ('Cython', '3.0.10'), +] + +dependencies = [ + ('zlib', '1.3.1'), + ('bzip2', '1.0.8'), + ('Python', '3.12.3'), + ('SciPy-bundle', '2024.05'), + ('Perl', '5.38.2'), + ('Perl-bundle-CPAN', '5.38.2'), + ('Boost', '1.85.0'), + ('libreadline', '8.2'), + ('matplotlib', '3.9.2'), + ('netCDF', '4.9.2'), + ('netCDF-Fortran', '4.6.1'), + ('PnetCDF', '1.14.0'), + ('Tkinter', '%(pyver)s'), + ('X11', '20240607'), + ('mpi4py', '4.0.1'), + ('FFTW', '3.3.10'), + ('netcdf4-python', '1.7.1.post2'), + ('PyYAML', '6.0.2'), + ('RDKit', '2025.03.3'), + ('PLUMED', '2.9.3'), +] + +_fe_toolkit_pkgs = ['edgembar', 'fetkutils', 'ndfes'] + +sanity_check_commands = [ + f"python -c 'import {', '.join(_fe_toolkit_pkgs)}'", + "pip check", + "python -c 'import parmed'", +] + +runtest = True + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/a/AmberTools/AmberTools-25_fix_test_missing_dirs.patch b/easybuild/easyconfigs/a/AmberTools/AmberTools-25_fix_test_missing_dirs.patch new file mode 100644 index 000000000000..551e8a1030c4 --- /dev/null +++ b/easybuild/easyconfigs/a/AmberTools/AmberTools-25_fix_test_missing_dirs.patch @@ -0,0 +1,17 @@ +Make sure test_amber_clean.sh dosen't try to cd into a possibly missing directory. +--- test/test_amber_clean.sh.orig 2025-07-14 13:34:48.866262000 +0200 ++++ test/test_amber_clean.sh 2025-07-14 13:35:44.941307000 +0200 +@@ -1273,7 +1273,11 @@ + echo $delete_list | xargs /bin/rm -f + + # Remove cuda remd test output +-cd cuda/remd && make clean && cd ../.. ++if [ -d "cuda/remd" ]; then ++ cd cuda/remd && make clean && cd ../.. ++fi + + # Remove hip remd test output +-cd hip/remd && make clean && cd ../.. ++if [ -d "hip/remd" ]; then ++ cd hip/remd && make clean && cd ../.. ++fi