Amber (#22275)

* Improved amber package. Added amber20

* Corrected description link between ambertools and amber versions

* Fixed ambertools handling

* Apply pathes only when problematic traget requested

* fixed style issue

* Added amber20 sha256 checksum

* Improved documentation

* Removed preferred amber18

* Changef f-string to str.format()

* Changef f-string to str.format()

* removed url_for_version fuction

var/spack/repos/builtin/packages/amber/package.py

@@ -12,13 +12,14 @@ class Amber(Package, CudaPackage):
     """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"""
+       A manual download is required for Ambers. 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
+
+       Note: Only certain versions of ambertools are compatible with amber.
+       Only the latter version of ambertools for each amber version is supported.
+       """
 
     homepage = "http://ambermd.org/"
     url = "file://{0}/Amber18.tar.bz2".format(os.getcwd())
@@ -26,35 +27,40 @@ class Amber(Package, CudaPackage):
 
     maintainers = ['hseara']
 
-    def url_for_version(self, version):
-        url = "file://{0}/Amber{1}.tar.bz2".format(
-            os.getcwd(), version.up_to(1))
-        return url
+    version(
+        '20', sha256='a4c53639441c8cc85adee397933d07856cc4a723c82c6bea585cd76c197ead75')
+    version(
+        '18', sha256='2060897c0b11576082d523fb63a51ba701bc7519ff7be3d299d5ec56e8e6e277')
+    version(
+        '16', sha256='3b7ef281fd3c46282a51b6a6deed9ed174a1f6d468002649d84bfc8a2577ae5d',
+        deprecated=True)
 
-    version(
-        '18.20', sha256='2060897c0b11576082d523fb63a51ba701bc7519ff7be3d299d5ec56e8e6e277')
-    version(
-        '18.19', sha256='2060897c0b11576082d523fb63a51ba701bc7519ff7be3d299d5ec56e8e6e277')
-    version(
-        '16.16', sha256='3b7ef281fd3c46282a51b6a6deed9ed174a1f6d468002649d84bfc8a2577ae5d')
-
-    resources = [
+    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}.{1}'.format(ver, ambertools_ver),
+        '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='file://{0}/AmberTools{1}.tar.bz2'.format(os.getcwd(),
+                 url='http://ambermd.org/downloads/AmberTools{0}.tar.bz2'.format(
                       ambertools_ver),
-                 sha256=checksum,
+                 sha256=ambertools_checksum,
                  destination='',
                  placement='ambertools_tmpdir',
                  )
 
     patches = [
+        ('20', '1', '10780cb91a022b49ffdd7b1e2bf4a572fa4edb7745f0fc4e5d93b158d6168e42'),
+        ('20', '2', '9c973e3f8f33a271d60787e8862901e8f69e94e7d80cda1695f7fad7bc396093'),
+        ('20', '3', 'acb359dc9b1bcff7e0f1965baa9f3f3dc18eeae99c49f1103c1e2986c0bbeed8'),
+        ('20', '4', 'fd93c74f5ec80689023648cdd12b2c5fb21a3898c81ebc3fa256ef244932562a'),
+        ('20', '5', '8e46d5be28c002f560050a71f4851b01ef45a3eb66ac90d7e23553fae1370e68'),
+        ('20', '6', '8cf9707b3d08ad9242326f02d1861831ad782c9bfb0c46e7b1f0d4640571d5c1'),
+        ('20', '7', '143b6a09f774aeae8b002afffb00839212020139a11873a3a1a34d4a63fa995d'),
+        ('20', '8', 'a6fc6d5c8ba0aad3a8afe44d1539cc299ef78ab53721e28244198fd5425d14ad'),
+        ('20', '9', '5ce6b534bab869b1e9bfefa353d7f578750e54fa72c8c9d74ddf129d993e78cf'),
         ('18', '1', '3cefac9a24ece99176d5d2d58fea2722de3e235be5138a128428b9260fe922ad'),
         ('18', '2', '3a0707a9a59dcbffa765dcf87b68001450095c51b96ec39d21260ba548a2f66a'),
         ('18', '3', '24c2e06f71ae553a408caa3f722254db2cbf1ca4db274542302184e3d6ca7015'),
@@ -94,17 +100,17 @@ def url_for_version(self, version):
               sha256=checksum, level=0, when='@{0}'.format(ver))
 
     # Patch to add ppc64le in config.guess
-    patch('ppc64le.patch', when='@18.20')
+    patch('ppc64le.patch', when='@18: target=ppc64le')
 
     # Patch to add aarch64 in config.guess
-    patch('aarch64.patch', when='@18.20')
+    patch('aarch64.patch', when='@18: target=aarch64')
 
     # Workaround to modify the AmberTools script when using the NVIDIA
     # compilers
-    patch('nvhpc.patch', when='@18.20 %nvhpc')
+    patch('nvhpc.patch', when='@18: %nvhpc')
 
     # Workaround to use NVIDIA compilers to build the bundled Boost
-    patch('nvhpc-boost.patch', when='@18.20 %nvhpc')
+    patch('nvhpc-boost.patch', when='@18: %nvhpc')
 
     variant('mpi', description='Build MPI executables',
             default=True)