Octopus is a scientific program aimed at the ab initio virtual experimentation
on a hopefully ever-increasing range of system types. Electrons are described
quantum-mechanically within density-functional theory (DFT), in its
time-dependent form (TDDFT) when doing simulations in time. Nuclei are described
classically as point particles. Electron-nucleus interaction is described within
the pseudopotential approximation.
For optimal execution performance Octopus is parallelized using MPI and OpenMP
and can scale to tens of thousands of processors. It also has support for
graphical processing units (GPUs) through OpenCL and CUDA.
===> The following configuration options are available for octopus-16.4_1:
OPENMP=on: Parallel processing support via OpenMP
===> Use 'make config' to modify these settings
math/arpack-ng: Flavorize on MPI implementation
Positives are that now *-mpich, *-openmpi, *-nompi
packages would be all available.
Negative is that they conflict with each other.
The files need to have the unique suffix.
All flavors are equal, there is no obvious default
among them, so suffixes were added to all of them
to make it clear which implementation is installed.
PR: 293569
Requested by: Steve Kargl <kargl@FreeBSD.org>
Remove WWW entries moved into port Makefiles
Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
Add WWW entries to port Makefiles
It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.
Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.
There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above )
math/gsl: update to 2.7
From [1]
* What is new in gsl-2.7:
* fixed doc bug for gsl_histogram_min_bin (lhcsky at 163.com)
* fixed bug #60335 (spmatrix test failure, J. Lamb)
* fixed bug #36577
* clarified documentation on interpolation accelerators (V. Krishnan)
* fixed bug #45521 (erroneous GSL_ERROR_NULL in ode-initval2, thanks to M.
Sitte)
* fixed doc bug #59758
* fixed bug #58202 (rstat median for n=5)
* added support for native C complex number types in gsl_complex
when using a C11 compiler
* upgraded to autoconf 2.71, automake 1.16.3, libtool 2.4.6
(Only the first 15 lines of the commit message are shown above )
Add workaround for new failure with Fortran GCC 10 frontend:
BOZ literal constant at (1) is neither a data-stmt-constant nor an actual
argument to INT, REAL, DBLE, or CMPLX intrinsic function
PR: 246700
Approved by: maintainer
Mark BROKEN
gfortran9 -I/usr/local/include -ffree-line-length-none
-Wl,-rpath=/usr/local/lib/gcc9 -fopenmp -I ../external_libs/bpdn -I
../external_libs/dftd3 -I ../external_libs/spglib-1.9.9/src/ -I /usr/include
-I/usr/include -I /include -c -o species/atomic.o species/atomic_oct.f90
f951: Warning: Nonexistent include directory
'../external_libs/spglib-1.9.9/src/' [-Wmissing-include-dirs]
f951: Warning: Nonexistent include directory '/include' [-Wmissing-include-dirs]
species/atomic.F90:299:26:
299 | type(XC_F90(pointer_t)) :: x_conf, c_conf
| 1
Error: Derived type 'xc_f90_pointer_t' at (1) is being used before it is defined
species/atomic.F90:300:26:
300 | type(XC_F90(pointer_t)) :: x_info, c_info
| 1
Error: Derived type 'xc_f90_pointer_t' at (1) is being used before it is defined
(Only the first 15 lines of the commit message are shown above )
math/gsl: update to 2.6
- math/p5-Math-GSL does not seem to have any upstream activity to make it work
with this version -> mark it broken
- this also breaks the two consumers of this port
- biology/gemma: has a conflict with cblas, and is makred broken.
PR: 241363
Exp-run by: antoine
Bump PORTREVISION for ports depending on the canonical version of GCC
as defined in Mk/bsd.default-versions.mk which has moved from GCC 8.3
to GCC 9.1 under most circumstances now after revision 507371.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, everything INDEX-11 shows with a dependency on lang/gcc9 now.
PR: 238330
Related to revision 499061 bump ports with USES=fortran to have them
benefit from the improved situation where libgcc_s is only used when
absolutely necessary.
Suggested by: tijl
Bump PORTREVISION for ports depending on the canonical version of GCC
defined via Mk/bsd.default-versions.mk which has moved from GCC 7.4 t
GCC 8.2 under most circumstances.
This includes ports
- with USE_GCC=yes or USE_GCC=any,
- with USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and
- with USES=compiler specifying openmp, nestedfct, c11, c++0x, c++11-lang,
c++11-lib, c++14-lang, c++17-lang, or gcc-c++11-lib
plus, as a double check, everything INDEX-11 showed depending on lang/gcc7.
PR: 231590
