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package Amber: amber tools 20 (#17374)

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* package amber: added amber_tools 20 hash; added minor version for amber_tools

* fix flake8 issues

Co-authored-by: lu64bag3 <gerald.mathias@lrz.de>
This commit is contained in:
g-mathias 2020-07-05 22:17:38 +02:00 committed by GitHub
parent e5ec89ad5b
commit 8d5aa46765
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1 changed files with 29 additions and 12 deletions
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41
var/spack/repos/builtin/packages/amber/package.py
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@ -9,28 +9,41 @@
class Amber(Package, CudaPackage):
"""Amber is a suite of biomolecular simulation programs.
"""Amber is a suite of biomolecular simulation programs together
with Amber tools.
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.
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