DFTB+ is a fast and efficient versatile quantum mechanical simulation software
package. Using DFTB+ you can carry out quantum mechanical simulations similar to
density functional theory but in an approximate way, typically gaining around
two orders of magnitude in speed.
DFTB+ can be used either as a standalone application or embeded it into other
academic or commercial simulation packages as a library.
===> The following configuration options are available for dftbplus-25.1:
ARPACK=off: Build with ARPACK for large eigenvalue problems
CHIMES=on: Build with ChIMES
DFTD3=on: Build with s-dft3
MBD=on: Build with many-body-dispersion support
MPIX=on: MPI (Message Passing Interface) support
PLUMED=on: Do metadynamics via the PLUMED2 library
POISSON=on: Include Poisson-solver
PYTHON=off: Python bindings or support
SOCKETS=on: Build with sockets library
TBLITE=off: Include xTB support via tblite
TRANSPORT=on: Transport via libNEGF
===> 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>
*/*: bump PORTREVISION after OpenBLAS upgrade
Remark: this souldn’t be necessary, because the version of the library is the
same, but due to many changes between these releases, it is safer this way.
PR: 284314
*/*: Sunset 12.4-RELEASE/12-STABLE from ports tree
- Remove all references to defunct ARCH arm
- Remove all references to defunct ARCH sparc64
- Remove x11-drivers/xf86-video-sunffb which requires defunct sparc64
ARCH
- Remove sysutils/afbinit requires defunct sparc64 ARCH
- Remove all references to bktr driver
- Remove all references to defunct FreeBSD_12
- Remove all references to OSVERSION/OSREL corresponding to 12
- Remove conditionals in Mk/Uses/cabal.mk
- Remove sparc reference from Mk/Uses/qt-dist.mk
- Remove BROKEN_sparc64/NOT_FOR_ARCH=sparc64
- Remove BROKEN_FreeBSD_12* from:
- Remove OpenSSL patches from:
- Remove conditional flags for OSVERSION >= 1300000 to fixed flags.
Also move conditional flags for non sparc64/arm ARCH to fixed flags.
Reviewed by: brooks, jbeich, rene, salvadore
Differential Revision: https://reviews.freebsd.org/D42068
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 )
science/dftbplus: Update 21.2 -> 22.1
Major overhaul:
- add many options for dependencies
- use external packages instead of bundled dependencies
Reported by: portscout
Add workaround for new failure with Fortran GCC 10 frontend:
Type mismatch between actual argument at (1) and actual argument at (2)
(COMPLEX(8)/CHARACTER(*)).
PR: 246700
Approved by: maintainer
Mark as BROKEN on powerpc64:
lbfgs.f90:18:19:
18 | use, intrinsic :: ieee_arithmetic
Fatal Error: Cannot find an intrinsic module named 'ieee_arithmetic' at (1)
Approved by: portmgr (tier-2 blanket)
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
devel/openmp: phase out
- Expire after the last version without /usr/lib/libomp.so
- Drop SOVERSION for seamless transition (i.e., avoid conditionals)
PR: 236907
Approved by: bapt (maintainer)
Differential Revision: https://reviews.freebsd.org/D19767
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
Change 20 ports from net/mpich2 to net/mpich
mpich2 is the obsolete version 2.x, mpich is at the current version 3.x
Ports:
math/scalapack science/nwchem science/quantum-espresso science/qmcpack
science/madness
science/qbox science/openmx science/jdftx science/fleur science/libgridxc
science/mdynamix science/lm science/dftbplus science/py-gpaw devel/ga
math/elpa net/charm science/gromacs math/pari math/arpack-ng-mpich
science/dftbplus: Update license; Add the 'test' target; etc.
Port changes:
* Fix the mistake in LICENSE
* Add the 'test' target, bundle the test potentials for it
* Update COMMENT to include a commonly known name for this package
* Pass build params via MAKE_ARGS, remove unnecessary patch related to this
* Add a patch to the makefile to print build parameters
science/dftbplus: Fix ARPACK handling; Link with clang; etc
* ARPACK option is for non-MPI build only
* Make it link using clang
* Add openmp dependency
