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amber package: add ambertools21 for @20 (#28064)

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* [amber] added 3 more patches for amber20
* [amber] updated dependencies for @20 (cuda, parallel-netcdf)
This commit is contained in:
Jen Herting 2021-12-23 14:39:09 -05:00 committed by GitHub
parent 60a5b2a85e
commit 704c81eda4
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 11 additions and 4 deletions
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15
var/spack/repos/builtin/packages/amber/package.py
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@ -38,15 +38,16 @@ class Amber(Package, CudaPackage):
resources = { resources = {
# [version amber, version ambertools , sha256sum] # [version amber, version ambertools , sha256sum]
'20': ('20', 'b1e1f8f277c54e88abc9f590e788bbb2f7a49bcff5e8d8a6eacfaf332a4890f9'), '20': ('21', 'f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd'),
# '20': ('20', 'b1e1f8f277c54e88abc9f590e788bbb2f7a49bcff5e8d8a6eacfaf332a4890f9'),
'18': ('19', '0c86937904854b64e4831e047851f504ec45b42e593db4ded92c1bee5973e699'), '18': ('19', '0c86937904854b64e4831e047851f504ec45b42e593db4ded92c1bee5973e699'),
'16': ('16', '7b876afe566e9dd7eb6a5aa952a955649044360f15c1f5d4d91ba7f41f3105fa'), '16': ('16', '7b876afe566e9dd7eb6a5aa952a955649044360f15c1f5d4d91ba7f41f3105fa'),
} }
for ver, (ambertools_ver, ambertools_checksum) in resources.items(): for ver, (ambertools_ver, ambertools_checksum) in resources.items():
resource(when='@{0}'.format(ver), resource(when='@{0}'.format(ver),
name='AmberTools', name='AmberTools',
url='http://ambermd.org/downloads/AmberTools{0}.tar.bz2'.format( url='file://{0}/AmberTools{1}.tar.bz2'.format(
ambertools_ver), os.getcwd(), ambertools_ver),
sha256=ambertools_checksum, sha256=ambertools_checksum,
destination='', destination='',
placement='ambertools_tmpdir', placement='ambertools_tmpdir',
@ -62,6 +63,9 @@ class Amber(Package, CudaPackage):
('20', '7', '143b6a09f774aeae8b002afffb00839212020139a11873a3a1a34d4a63fa995d'), ('20', '7', '143b6a09f774aeae8b002afffb00839212020139a11873a3a1a34d4a63fa995d'),
('20', '8', 'a6fc6d5c8ba0aad3a8afe44d1539cc299ef78ab53721e28244198fd5425d14ad'), ('20', '8', 'a6fc6d5c8ba0aad3a8afe44d1539cc299ef78ab53721e28244198fd5425d14ad'),
('20', '9', '5ce6b534bab869b1e9bfefa353d7f578750e54fa72c8c9d74ddf129d993e78cf'), ('20', '9', '5ce6b534bab869b1e9bfefa353d7f578750e54fa72c8c9d74ddf129d993e78cf'),
('20', '10', '76a683435be7cbb860f5bd26f09a0548c2e77c5a481fc6d64b55a3a443ce481d'),
('20', '11', 'f40b3612bd3e59efa2fa1ec06ed6fd92446ee0f1d5d99d0f7796f66b18e64060'),
('20', '12', '194119aed03f80677c4bab78a20fc09b0b3dc17c41a57c5eb3c912b2d73b18ab'),
('18', '1', '3cefac9a24ece99176d5d2d58fea2722de3e235be5138a128428b9260fe922ad'), ('18', '1', '3cefac9a24ece99176d5d2d58fea2722de3e235be5138a128428b9260fe922ad'),
('18', '2', '3a0707a9a59dcbffa765dcf87b68001450095c51b96ec39d21260ba548a2f66a'), ('18', '2', '3a0707a9a59dcbffa765dcf87b68001450095c51b96ec39d21260ba548a2f66a'),
('18', '3', '24c2e06f71ae553a408caa3f722254db2cbf1ca4db274542302184e3d6ca7015'), ('18', '3', '24c2e06f71ae553a408caa3f722254db2cbf1ca4db274542302184e3d6ca7015'),
@ -127,12 +131,15 @@ class Amber(Package, CudaPackage):
depends_on('flex', type='build') depends_on('flex', type='build')
depends_on('bison', type='build') depends_on('bison', type='build')
depends_on('netcdf-fortran') depends_on('netcdf-fortran')
depends_on('parallel-netcdf', when='@20:') # when='AmberTools@21:'
# Potential issues with openmpi 4 # Potential issues with openmpi 4
# (http://archive.ambermd.org/201908/0105.html) # (http://archive.ambermd.org/201908/0105.html)
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
# Cuda dependencies # Cuda dependencies
depends_on('cuda@:10.2.89', when='@18:+cuda') # /AmberTools/src/configure2:1329
depends_on('cuda@:11.1', when='@20:+cuda') # when='AmberTools@21:'
depends_on('cuda@:10.2.89', when='@18+cuda')
depends_on('cuda@7.5.18', when='@:16+cuda') depends_on('cuda@7.5.18', when='@:16+cuda')
# conflicts # conflicts