New easyconfig for AMBER-22

This introduces AMBER-22 to our software stack. There have
been a couple of requests and tickets on this matter. The
easyconfig is based on the last easyconfig for AMBER-20,
although most of the patches required for AMBER-20 are no
longer needed for AMBER-22. One new source level patch was
required for compilation with our compilers.

Golden_Repo/a/AMBER/AMBER-22-gpsmkl-2022a.eb

+easyblock = 'CMakeMake'
+
+name = 'AMBER'
+version = '22'
+versionsuffix = '-AmberTools-23-plumed'
+
+homepage = 'http://ambermd.org'
+description = """
+AMBER: 'Assisted Model Building with Energy Refinement' is a set of molecular
+mechanics force fields and a package of molecular simulation programs.
+
+Citation:
+D.A. Case, H.M. Aktulga, K. Belfon, I.Y. Ben-Shalom, J.T. Berryman,
+S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, G.A. Cisneros,
+V.W.D. Cruzeiro, T.A. Darden, N. Forouzesh, G. Giambaşu, T. Giese,
+M.K. Gilson, H. Gohlke, A.W. Goetz, J. Harris, S. Izadi, S.A. Izmailov,
+K. Kasavajhala, M.C. Kaymak, E. King, A. Kovalenko, T. Kurtzman,
+T.S. Lee, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, M. Machado,
+V. Man, M. Manathunga, K.M. Merz, Y. Miao, O. Mikhailovskii, G. Monard,
+H. Nguyen, K.A. O’Hearn, A. Onufriev, F. Pan, S. Pantano, R. Qi,
+A. Rahnamoun, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo,
+A. Shajan, J. Shen, C.L. Simmerling, N.R. Skrynnikov, J. Smith,
+J. Swails, R.C. Walker, J. Wang, J. Wang, H. Wei, X. Wu, Y. Wu,
+Y. Xiong, Y. Xue, D.M. York, S. Zhao, Q. Zhu, and P.A. Kollman
+(2023), Amber 2023, University of California, San Francisco. 
+"""
+
+toolchain = {'name': 'gpsmkl', 'version': '2022a'}
+toolchainopts = {'pic': True}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+builddependencies = [
+    ('CMake', '3.23.1'),
+    ('binutils', '2.38'),
+]
+dependencies = [
+    #    ('FFTW.MPI', '3.3.10'),
+    ('Boost', '1.79.0'),
+    ('flex', '2.6.4'),
+    ('NCCL', 'default', '-CUDA-11.7'),
+    ('netCDF', '4.9.0'),
+    ('netCDF-Fortran', '4.6.0'),
+    ('PnetCDF', '1.12.3'),
+    ('Python', '3.10.4'),
+    ('matplotlib', '3.5.2', '', ('gcccoremkl', '11.3.0-2022.1.0')),
+    #    ('mpi4py', '3.1.4', '', ('gompi', '2022a'))
+    ('PLUMED', '2.8.1'),
+]
+
+sources = [
+    'AmberTools23.tar.bz2',
+    'Amber22.tar.bz2',
+]
+patches = [
+    'AmberTools-21_CMake-FlexiBLAS.patch',
+    'pmemd_xray_non_bulk_no_implicit_type.patch',
+]
+
+checksums = [
+    'debb52e6ef2e1b4eaa917a8b4d4934bd2388659c660501a81ea044903bf9ee9d',
+    '3c887ccbad690fc76ff0b120a3448eae023c08e76582aac07900d4a9708ebd16',
+    '9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36',
+    '1dc2c70c597b19736b86d9f0e00743282da68eeeb1b57650db44dc3a5f4da898',
+]
+
+separate_build_dir = True
+local_build_mpi_parts = "TRUE"
+local_build_cuda_parts = "TRUE"
+local_build_cuda_nccl = "TRUE"
+
+preconfigopts = "CC=gcc && CXX=g++ && COMPILER=GNU "
+preconfigopts += " && cd %(builddir)s/amber22_src && "
+preconfigopts += " ./update_amber --update && cd ../easybuild_obj && "
+
+configopts = "-DCOMPILER=GNU -DCHECK_UPDATES=OFF -DAPPLY_UPDATES=OFF -DBUILD_GUI=FALSE "
+configopts += " -DINSTALL_TESTS=TRUE -DOPENMP=TRUE -DMPI=%s " % local_build_mpi_parts
+configopts += " -DDOWNLOAD_MINICONDA=FALSE -DTRUST_SYSTEM_LIBS=TRUE "
+configopts += " -DCUDA=%s " % local_build_cuda_parts
+configopts += " -DNCCL=%s " % local_build_cuda_nccl
+configopts += " -DBLA_VENDOR=FlexiBLAS "
+configopts += " -DFORCE_EXTERNAL_LIBS='boost;netcdf;pnetcdf' "
+configopts += " -DUSE_FFT=TRUE "
+buildopts = 'NVCC_GENCODE="-gencode=arch=compute_70,code=sm_70 \
+                           -gencode=arch=compute_75,code=sm_75 \
+                           -gencode=arch=compute_80,code=sm_80"'
+
+modextravars = {
+    'AMBERHOME': '%(installdir)s/',
+}
+modextrapaths = {'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages']}
+
+modluafooter = '''
+add_property("arch","gpu")
+'''
+
+group = "amber"
+
+modloadmsg = '''
+
+Info: (1) Check the loaded modules to see if loading the AMBER module
+succeeded. If it did, ignore the rest of this message. (2) If AMBER
+didn't load, one possible reason is that "amber" is not currently
+your primary group. You can temporarily change your primary group by
+typing "newgrp amber". (3) If that didn't work, you are probably
+not a member of the group "amber", you have to first add yourself
+to that group. Visit "https://judoor.fz-juelich.de/", follow the
+link "Request access to restricted software", enable "amber" for
+your account, wait 15-20 minutes and then try "newgrp amber" again.
+
+'''
+
+moduleclass = 'bio'