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authorAndrey Alekseenko <al42and@gmail.com>2022-09-22 14:10:30 +0200
committerGitHub <noreply@github.com>2022-09-22 07:10:30 -0500
commit0ddbb92ae3acad8b2b87198d127aa96ea95f48c0 (patch)
treedb11e4300d963b73575354fd276a5c2d0dfa0de1
parent54d06fca7903a7207f1d94c6b269563f56235f51 (diff)
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GROMACS: update CMake version, and a couple more fixes (#32748)
- GROMACS is not an acronym (https://www.gromacs.org/about.html). - GROMACS switched to LGPL a long time ago, so let's mention it first. - CMake version required for `main` has been bumped to 3.18 (https://gitlab.com/gromacs/gromacs/-/merge_requests/3093) - `-DGMX_USE_OPENCL` flag was used before 2021; for newer versions, `-DGMX_GPU=OpenCL` is enough.
-rw-r--r--var/spack/repos/builtin/packages/gromacs/package.py23
1 files changed, 11 insertions, 12 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py
index 9974eec291..52e66ee4cd 100644
--- a/var/spack/repos/builtin/packages/gromacs/package.py
+++ b/var/spack/repos/builtin/packages/gromacs/package.py
@@ -9,16 +9,15 @@ from spack.package import *
class Gromacs(CMakePackage):
- """GROMACS (GROningen MAchine for Chemical Simulations) is a molecular
- dynamics package primarily designed for simulations of proteins, lipids
- and nucleic acids. It was originally developed in the Biophysical
- Chemistry department of University of Groningen, and is now maintained
- by contributors in universities and research centers across the world.
+ """GROMACS is a molecular dynamics package primarily designed for simulations
+ of proteins, lipids and nucleic acids. It was originally developed in
+ the Biophysical Chemistry department of University of Groningen, and is now
+ maintained by contributors in universities and research centers across the world.
GROMACS is one of the fastest and most popular software packages
available and can run on CPUs as well as GPUs. It is free, open source
- released under the GNU General Public License. Starting from version 4.6,
- GROMACS is released under the GNU Lesser General Public License.
+ released under the GNU Lesser General Public License. Before the version 4.6,
+ GROMACS was released under the GNU General Public License.
"""
homepage = "https://www.gromacs.org"
@@ -204,8 +203,9 @@ class Gromacs(CMakePackage):
depends_on("cmake@2.8.8:3", type="build")
depends_on("cmake@3.4.3:3", type="build", when="@2018:")
depends_on("cmake@3.9.6:3", type="build", when="@2020")
- depends_on("cmake@3.13.0:3", type="build", when="@2021:")
- depends_on("cmake@3.16.0:3", type="build", when="@master")
+ depends_on("cmake@3.13.0:3", type="build", when="@2021")
+ depends_on("cmake@3.16.3:3", type="build", when="@2022:")
+ depends_on("cmake@3.18.4:3", type="build", when="@main")
depends_on("cmake@3.16.0:3", type="build", when="%fj")
depends_on("cuda", when="+cuda")
depends_on("sycl", when="+sycl")
@@ -369,15 +369,14 @@ class Gromacs(CMakePackage):
else:
if "+cuda" in self.spec or "+opencl" in self.spec:
options.append("-DGMX_GPU:BOOL=ON")
+ if "+opencl" in self.spec:
+ options.append("-DGMX_USE_OPENCL=ON")
else:
options.append("-DGMX_GPU:BOOL=OFF")
if "+cuda" in self.spec:
options.append("-DCUDA_TOOLKIT_ROOT_DIR:STRING=" + self.spec["cuda"].prefix)
- if "+opencl" in self.spec:
- options.append("-DGMX_USE_OPENCL=on")
-
if "+lapack" in self.spec:
options.append("-DGMX_EXTERNAL_LAPACK:BOOL=ON")
if self.spec["lapack"].libs: