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| author | Jen Herting <jen@herting.cc> | 2021-12-23 14:39:09 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2021-12-23 11:39:09 -0800 |
| commit | 704c81eda4840114b45489d7199414706ebdde94 (patch) | |
| tree | 88fbcf6f6e95031a3c0d6b871f7926325d84fda6 | |
| parent | 60a5b2a85ed35542086f12ed394d368ef3dc8dd9 (diff) | |
| download | spack-704c81eda4840114b45489d7199414706ebdde94.tar.gz spack-704c81eda4840114b45489d7199414706ebdde94.tar.bz2 spack-704c81eda4840114b45489d7199414706ebdde94.tar.xz spack-704c81eda4840114b45489d7199414706ebdde94.zip | |
amber package: add ambertools21 for @20 (#28064)
* [amber] added 3 more patches for amber20
* [amber] updated dependencies for @20 (cuda, parallel-netcdf)
| -rw-r--r-- | var/spack/repos/builtin/packages/amber/package.py | 15 |
1 files changed, 11 insertions, 4 deletions
diff --git a/var/spack/repos/builtin/packages/amber/package.py b/var/spack/repos/builtin/packages/amber/package.py index 2b5128e5c5..f93143431f 100644 --- a/var/spack/repos/builtin/packages/amber/package.py +++ b/var/spack/repos/builtin/packages/amber/package.py @@ -38,15 +38,16 @@ class Amber(Package, CudaPackage): resources = { # [version amber, version ambertools , sha256sum] - '20': ('20', 'b1e1f8f277c54e88abc9f590e788bbb2f7a49bcff5e8d8a6eacfaf332a4890f9'), + '20': ('21', 'f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd'), + # '20': ('20', 'b1e1f8f277c54e88abc9f590e788bbb2f7a49bcff5e8d8a6eacfaf332a4890f9'), '18': ('19', '0c86937904854b64e4831e047851f504ec45b42e593db4ded92c1bee5973e699'), '16': ('16', '7b876afe566e9dd7eb6a5aa952a955649044360f15c1f5d4d91ba7f41f3105fa'), } for ver, (ambertools_ver, ambertools_checksum) in resources.items(): resource(when='@{0}'.format(ver), name='AmberTools', - url='http://ambermd.org/downloads/AmberTools{0}.tar.bz2'.format( - ambertools_ver), + url='file://{0}/AmberTools{1}.tar.bz2'.format( + os.getcwd(), ambertools_ver), sha256=ambertools_checksum, destination='', placement='ambertools_tmpdir', @@ -62,6 +63,9 @@ class Amber(Package, CudaPackage): ('20', '7', '143b6a09f774aeae8b002afffb00839212020139a11873a3a1a34d4a63fa995d'), ('20', '8', 'a6fc6d5c8ba0aad3a8afe44d1539cc299ef78ab53721e28244198fd5425d14ad'), ('20', '9', '5ce6b534bab869b1e9bfefa353d7f578750e54fa72c8c9d74ddf129d993e78cf'), + ('20', '10', '76a683435be7cbb860f5bd26f09a0548c2e77c5a481fc6d64b55a3a443ce481d'), + ('20', '11', 'f40b3612bd3e59efa2fa1ec06ed6fd92446ee0f1d5d99d0f7796f66b18e64060'), + ('20', '12', '194119aed03f80677c4bab78a20fc09b0b3dc17c41a57c5eb3c912b2d73b18ab'), ('18', '1', '3cefac9a24ece99176d5d2d58fea2722de3e235be5138a128428b9260fe922ad'), ('18', '2', '3a0707a9a59dcbffa765dcf87b68001450095c51b96ec39d21260ba548a2f66a'), ('18', '3', '24c2e06f71ae553a408caa3f722254db2cbf1ca4db274542302184e3d6ca7015'), @@ -127,12 +131,15 @@ class Amber(Package, CudaPackage): depends_on('flex', type='build') depends_on('bison', type='build') depends_on('netcdf-fortran') + depends_on('parallel-netcdf', when='@20:') # when='AmberTools@21:' # Potential issues with openmpi 4 # (http://archive.ambermd.org/201908/0105.html) depends_on('mpi', when='+mpi') # 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') # conflicts |