Hi Scott,
I'll test in a container, but it should be compatible with python 3.5 :-)
Gerald.
On Fri, Apr 9, 2021 at 9:58 AM Scott Le Grand <varelse2005.gmail.com> wrote:
> I agree it's fantastic and as long as it doesn't require anything more
> egregious than python 3.5 and I do mean python 3.5 not 3.6, 3.7, 3.8 or any
> other greasy kid stuff, python seems okay to me and that's the first time
> you'll ever hear me say that and probably the last.
>
> On Thu, Apr 8, 2021, 17:54 Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> > 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)
> > > _______________________________________________
> > > AMBER-Developers mailing list
> > > AMBER-Developers.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber-developers
> > >
> > _______________________________________________
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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 - 18:30:02 PDT
