gromacs-chain-coordinate: new package (#25426)

1 files changed, 79 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/gromacs-chain-coordinate/package.py b/var/spack/repos/builtin/packages/gromacs-chain-coordinate/package.py
new file mode 100644
index 0000000000..a8d1d55c03
--- /dev/null
+++ b/var/spack/repos/builtin/packages/gromacs-chain-coordinate/package.py
@@ -0,0 +1,79 @@
+# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+# This is a partial copy of Spack Gromacs package
+# - modified URL and versions
+# - removed Plumed patches
+# - calling original patch and cmake-related procedures to not duplicate them
+# - simplified variants/dependencies because this fork starts at Gromacs 2021
+
+import os
+
+from spack.pkg.builtin.gromacs import Gromacs as BuiltinGromacs
+
+
+class GromacsChainCoordinate(CMakePackage):
+    """
+    A modification of GROMACS that implements the "chain coordinate", a reaction
+    coordinate for pore formation in membranes and stalk formation between membranes.
+    """
+
+    homepage = 'https://gitlab.com/cbjh/gromacs-chain-coordinate/-/blob/main/README.md'
+    url = 'https://gitlab.com/cbjh/gromacs-chain-coordinate/-/archive/release-2021.chaincoord-0.1/gromacs-chain-coordinate-release-2021.chaincoord-0.1.tar.bz2'
+    git = 'https://gitlab.com/cbjh/gromacs-chain-coordinate.git'
+    maintainers = ['w8jcik']
+
+    version('main', branch='main')
+    version('2021.2-0.1', sha256="879fdd04662370a76408b72c9fbc4aff60a6387b459322ac2700d27359d0dd87",
+            url="https://gitlab.com/cbjh/gromacs-chain-coordinate/-/archive/release-2021.chaincoord-0.1/gromacs-chain-coordinate-release-2021.chaincoord-0.1.tar.bz2",
+            preferred=True)
+
+    variant('mpi', default=True,
+            description='Activate MPI support (disable for Thread-MPI support)')
+    variant('shared', default=True,
+            description='Enables the build of shared libraries')
+    variant(
+        'double', default=False,
+        description='Produces a double precision version of the executables')
+    variant('cuda', default=False, description='Enable CUDA support')
+    variant('opencl', default=False, description='Enable OpenCL support')
+    variant('sycl', default=False, description='Enable SYCL support')
+    variant('nosuffix', default=False, description='Disable default suffixes')
+    variant('build_type', default='RelWithDebInfo',
+            description='The build type to build',
+            values=('Debug', 'Release', 'RelWithDebInfo', 'MinSizeRel',
+                    'Reference', 'RelWithAssert', 'Profile'))
+    variant('openmp', default=True,
+            description='Enables OpenMP at configure time')
+    variant('hwloc', default=True,
+            description='Use the hwloc portable hardware locality library')
+    variant('lapack', default=False,
+            description='Enables an external LAPACK library')
+    variant('blas', default=False,
+            description='Enables an external BLAS library')
+    variant('cycle_subcounters', default=False,
+            description='Enables cycle subcounters')
+
+    depends_on('mpi', when='+mpi')
+    depends_on('fftw-api@3')
+    depends_on('cmake@3.16.0:3.99.99', type='build')
+    depends_on('cuda', when='+cuda')
+    depends_on('sycl', when='+sycl')
+    depends_on('lapack', when='+lapack')
+    depends_on('blas', when='+blas')
+    depends_on('hwloc', when='+hwloc')
+
+    filter_compiler_wrappers(
+        '*.cmake',
+        relative_root=os.path.join('share', 'cmake', 'gromacs_mpi'))
+    filter_compiler_wrappers(
+        '*.cmake',
+        relative_root=os.path.join('share', 'cmake', 'gromacs'))
+
+    def patch(self):
+        BuiltinGromacs.patch(self)
+
+    def cmake_args(self):
+        return super(GromacsChainCoordinate, self).cmake_args()