From 8d5aa4676580cad5867eeaa14bd88be3f397b950 Mon Sep 17 00:00:00 2001 From: g-mathias <40861554+g-mathias@users.noreply.github.com> Date: Sun, 5 Jul 2020 22:17:38 +0200 Subject: package Amber: amber tools 20 (#17374) * package amber: added amber_tools 20 hash; added minor version for amber_tools * fix flake8 issues Co-authored-by: lu64bag3 --- var/spack/repos/builtin/packages/amber/package.py | 43 ++++++++++++++++------- 1 file changed, 30 insertions(+), 13 deletions(-) diff --git a/var/spack/repos/builtin/packages/amber/package.py b/var/spack/repos/builtin/packages/amber/package.py index 481377047c..9b772e0a6a 100644 --- a/var/spack/repos/builtin/packages/amber/package.py +++ b/var/spack/repos/builtin/packages/amber/package.py @@ -9,28 +9,41 @@ import shutil class Amber(Package, CudaPackage): - """Amber is a suite of biomolecular simulation programs. - - Note: A manual download is required for Amber. - Spack will search your current directory for the download file. - Alternatively, add this file to a mirror so that Spack can find it. + """Amber is a suite of biomolecular simulation programs together + with Amber tools. + + Note: The version number is composed of the Amber version (major) + and the tools version (minor). A manual download is required for + both Amber and Amber tools. + Spack will search your current directory for the download files. + Alternatively, add the files to a mirror so that Spack can find them. For instructions on how to set up a mirror, see http://spack.readthedocs.io/en/latest/mirrors.html""" homepage = "http://ambermd.org/" - url = "file://{0}/Amber18.tar.bz2".format(os.getcwd()) + url = "file://{0}/Amber18.tar.bz2".format(os.getcwd()) maintainers = ['hseara'] - version('18', sha256='2060897c0b11576082d523fb63a51ba701bc7519ff7be3d299d5ec56e8e6e277') - version('16', sha256='3b7ef281fd3c46282a51b6a6deed9ed174a1f6d468002649d84bfc8a2577ae5d') + def url_for_version(self, version): + url = "file://{0}/Amber{1}.tar.bz2".format( + os.getcwd(), version.up_to(1)) + return url + + version( + '18.20', sha256='2060897c0b11576082d523fb63a51ba701bc7519ff7be3d299d5ec56e8e6e277') + version( + '18.19', sha256='2060897c0b11576082d523fb63a51ba701bc7519ff7be3d299d5ec56e8e6e277') + version( + '16.16', sha256='3b7ef281fd3c46282a51b6a6deed9ed174a1f6d468002649d84bfc8a2577ae5d') resources = [ # [version amber, version ambertools , sha256sum] + ('18', '20', 'b1e1f8f277c54e88abc9f590e788bbb2f7a49bcff5e8d8a6eacfaf332a4890f9'), ('18', '19', '0c86937904854b64e4831e047851f504ec45b42e593db4ded92c1bee5973e699'), ('16', '16', '7b876afe566e9dd7eb6a5aa952a955649044360f15c1f5d4d91ba7f41f3105fa'), ] for ver, ambertools_ver, checksum in resources: - resource(when='@{0}'.format(ver), + resource(when='@{0}.{1}'.format(ver, ambertools_ver), name='AmberTools', url='file://{0}/AmberTools{1}.tar.bz2'.format(os.getcwd(), ambertools_ver), @@ -100,10 +113,14 @@ class Amber(Package, CudaPackage): depends_on('cuda@7.5.18', when='@:16+cuda') # conflicts - conflicts('+x11', when='platform=cray', msg='x11 amber applications not available for cray') - conflicts('+openmp', when='%clang', msg='OpenMP optimizations not available for the clang compiler') - conflicts('+openmp', when='%apple-clang', msg='OpenMP optimizations not available for the Apple clang compiler') - conflicts('+openmp', when='%pgi', msg='OpenMP optimizations not available for the pgi compiler') + conflicts('+x11', when='platform=cray', + msg='x11 amber applications not available for cray') + conflicts('+openmp', when='%clang', + msg='OpenMP not available for the clang compiler') + conflicts('+openmp', when='%apple-clang', + msg='OpenMP not available for the Apple clang compiler') + conflicts('+openmp', when='%pgi', + msg='OpenMP not available for the pgi compiler') def setup_build_environment(self, env): amber_src = self.stage.source_path -- cgit v1.2.3-60-g2f50