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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Received on Thu Apr 08 2021 - 16:30:02 PDT
