Hey Gerald, this is great! Charmm actually did something similar when they
moved to cmake (in fact it is the recommended way to run cmake with
charmm).
Does it have to be python? I feel like regular POSIX sh might be a better
choice for something simple like configuring cmake.
-Dan
On Thu, Apr 8, 2021 at 7:22 PM Gerald Monard <gerald.monard.gmail.com>
wrote:
> Hello,
>
> Given the recent threads on configure vs cmake, a new script has been added
> in the master branch in the build/ directory: configure_cmake.py.
> What I like(d) with configure is the way you can quickly configure Amber on
> the command line with options like -mpi, -cuda, etc. What I don't like with
> cmake is all these -DXXX=YYY you need to pass that I always forgot. The
> wiki is nice but you need to always have the page opened somewhere to know
> where to go. And I haven't found any `cmake -h` command that would give me
> all available options in one go.
> I quickly wrote last year a script called quick_cmake_install that some of
> you may have used. It was a quick workaround with a few options but needed
> a complete rewrite.
> Here enters configure_cmake.py. I am adding the help (configure_cmake.py
> -h) at the bottom of this email. It calls cmake in a "configure" kind of
> way. It should be easily expandable to more options. Please have a test and
> give me your comments on how to improve it. If you dig into the script, you
> will see that it should not be too complicated to modify it also.
>
> Gerald.
>
> $ configure_cmake.py -h
> usage: configure_cmake.py [-h] [--source SOURCE] [...] --prefix PREFIX
>
> Configure Amber(Tools) using cmake
>
> optional arguments:
> -h, --help show this help message and exit
>
> Installation location (required):
> --prefix PREFIX Location of the install directory
>
> Source location:
> The Amber(Tools) source must be provided either using the AMBERHOME
> variable or the --source optional argument.
>
> --source SOURCE location of the source directory, if AMBERHOME is
> not set
>
> Compiler and numerical library selection:
> --compiler {GNU,PGI,INTEL,CRAY,MSVC,CLANG,AUTO,MANUAL}
> specify which compiler to use (default is GNU)
> --blas {All,OpenBLAS,Goto,ACML,Apple,NAS,Generic}
> which version of BLAS and LAPACK to look for
> (default: All)
>
> Accelaration related arguments:
> --mpi Turns on MPI parallelization
> --cuda Turns on CUDA-accelerated version of Amber(Tools)
> --openmp Turns on OpenMP parallelization
>
> Optional builds:
> --quick Build QUICK ab initio QM code
> --no-gui, --noX11 Do not build GUI parts of leap (default: build)
> --disable-tools DISABLE_TOOLS
> Comma separated list of Amber Tools not to be built
>
> Tests, examples, and benchmarks:
> --install-tests Install tests, examples, and benchmarks (default:
> do not install)
> --no-install-tests
>
> Python related stuff:
> --python Build related python packages (default)
> --no-python
> --with-python PYTHON_EXE
> Location of the python executable (default: path to
> system python, if found)
> --miniconda Download and use the Miniconda python environment
> (default)
> --no-miniconda
>
> Handling of internal and external libraries:
> --force-internal-libs INTERNAL_LIBS
> Comma separated list of 3rd party libraries to be
> built from Amber's bundled version (list printed at the end of the cmake
> build report)
> --force-external-libs EXTERNAL_LIBS
> Comma separated list of 3rd party libraries to be
> used from the system (list printed at the end of the cmake build report)
> --force-disable-libs DISABLE_LIBS
> Comma separated list of 3rd party libraries to be
> disabled (list printed at the end of the cmake build report)
>
> Updates:
> --check-updates Check for new patches from the Amber update server
> (default)
> --no-check-updates
> --apply-updates
> --no-apply-updates Do not apply available updates for Amber and
> AmberTools (default)
> _______________________________________________
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> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
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Received on Thu Apr 08 2021 - 18:00:02 PDT
