diff --git a/Golden_Repo/a/AMBER/AMBER-20-gpsmpi-2020.eb b/Golden_Repo/a/AMBER/AMBER-20-gpsmpi-2020.eb deleted file mode 100644 index 383b3a7b9c89af37452ca8da9bc9838595a61346..0000000000000000000000000000000000000000 --- a/Golden_Repo/a/AMBER/AMBER-20-gpsmpi-2020.eb +++ /dev/null @@ -1,76 +0,0 @@ -easyblock = 'CMakeMake' - -name = 'AMBER' -version = '20' - -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, K. Belfon, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, -T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, G. Giambasu, -M.K. Gilson, H. Gohlke, A.W. Goetz, R. Harris, S. Izadi, S.A. Izmailov, -K. Kasavajhala, A. Kovalenko, R. Krasny, T. Kurtzman, T.S. Lee, S. LeGrand, -P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, V. Man, K.M. Merz, Y. Miao, -O. Mikhailovskii, G. Monard, H. Nguyen, A. Onufriev, F.Pan, S. Pantano, -R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, -C. Simmerling, N.R.Skrynnikov, J. Smith, J. Swails, R.C. Walker, J. Wang, -L. Wilson, R.M. Wolf, X. Wu, Y. Xiong, Y. Xue, D.M. York -and P.A. Kollman (2020), -AMBER 2020, University of California, San Francisco. -""" - -site_contacts = 'Sandipan Mohanty <s.mohanty@fz-juelich.de>' - -toolchain = {'name': 'gpsmpi', 'version': '2020'} -toolchainopts = {'pic': True} - -builddependencies = [ - ('CMake', '3.18.0'), - ('binutils', '2.34',), -] -dependencies = [ - ('CMake', '3.18.0'), - ('FFTW', '3.3.8'), - ('Python', '3.8.5'), - ('flex', '2.6.4', '', True), -] - -sources = [ - 'AmberTools20.tar.bz2', - 'Amber20.tar.bz2', -] - -separate_build_dir = True -local_build_mpi_parts = "TRUE" -local_build_cuda_parts = "TRUE" - -preconfigopts = "CC=gcc && CXX=g++ && COMPILER=GNU " -preconfigopts += " && cd %(builddir)s/amber20_src && " -preconfigopts += " ./update_amber --update && cd ../easybuild_obj && " - -configopts = "-DCOMPILER=GNU -DCHECK_UPDATES=OFF -DAPPLY_UPDATES=OFF " -configopts += " -DINSTALL_TESTS=TRUE -DMPI=%s " % local_build_mpi_parts -configopts += " -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE " -configopts += " -DCUDA=%s " % local_build_cuda_parts - -modextravars = { - 'AMBERHOME': '%(installdir)s/', -} - -modluafooter = ''' -add_property("arch","gpu") -''' - -group = "amber" - -modloadmsg = ''' -The access to this software is restricted to members of the group "amber". -The JSC has a site licence for academic users. If you would like to get -access please see: -"http://www.fz-juelich.de/ias/jsc/EN/Expertise/Support/Software/Chemistry/AmberConfirmationOfLicence.html" -''' - -moduleclass = 'bio'