zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source 
- 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
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 11 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

23
var/spack/repos/builtin/packages/gromacs/package.py
View File

@ -9,16 +9,15 @@
class Gromacs(CMakePackage): class Gromacs(CMakePackage):
"""GROMACS (GROningen MAchine for Chemical Simulations) is a molecular """GROMACS is a molecular dynamics package primarily designed for simulations
dynamics package primarily designed for simulations of proteins, lipids of proteins, lipids and nucleic acids. It was originally developed in
and nucleic acids. It was originally developed in the Biophysical the Biophysical Chemistry department of University of Groningen, and is now
Chemistry department of University of Groningen, and is now maintained maintained by contributors in universities and research centers across the world.
by contributors in universities and research centers across the world.
GROMACS is one of the fastest and most popular software packages 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 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, released under the GNU Lesser General Public License. Before the version 4.6,
GROMACS is released under the GNU Lesser General Public License. GROMACS was released under the GNU General Public License.
""" """
homepage = "https://www.gromacs.org" homepage = "https://www.gromacs.org"
@ -204,8 +203,9 @@ class Gromacs(CMakePackage):
depends_on("cmake@2.8.8:3", type="build") depends_on("cmake@2.8.8:3", type="build")
depends_on("cmake@3.4.3:3", type="build", when="@2018:") 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@3.9.6:3", type="build", when="@2020")
depends_on("cmake@3.13.0:3", type="build", when="@2021:") 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@3.16.3:3", 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("cmake@3.16.0:3", type="build", when="%fj")
depends_on("cuda", when="+cuda") depends_on("cuda", when="+cuda")
depends_on("sycl", when="+sycl") depends_on("sycl", when="+sycl")
@ -369,15 +369,14 @@ def cmake_args(self):
else: else:
if "+cuda" in self.spec or "+opencl" in self.spec: if "+cuda" in self.spec or "+opencl" in self.spec:
options.append("-DGMX_GPU:BOOL=ON") options.append("-DGMX_GPU:BOOL=ON")
if "+opencl" in self.spec:
options.append("-DGMX_USE_OPENCL=ON")
else: else:
options.append("-DGMX_GPU:BOOL=OFF") options.append("-DGMX_GPU:BOOL=OFF")
if "+cuda" in self.spec: if "+cuda" in self.spec:
options.append("-DCUDA_TOOLKIT_ROOT_DIR:STRING=" + self.spec["cuda"].prefix) 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: if "+lapack" in self.spec:
options.append("-DGMX_EXTERNAL_LAPACK:BOOL=ON") options.append("-DGMX_EXTERNAL_LAPACK:BOOL=ON")
if self.spec["lapack"].libs: if self.spec["lapack"].libs: