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GROMACS: update CMake version, and a couple more fixes (#32748)

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- 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.
This commit is contained in:
Andrey Alekseenko
2022-09-22 14:10:30 +02:00
committed by GitHub
parent 54d06fca79
commit 0ddbb92ae3
1 changed files with 11 additions and 12 deletions
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23
var/spack/repos/builtin/packages/gromacs/package.py
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@@ -9,16 +9,15 @@
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 @@ def cmake_args(self):
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: