Quantum ESPRESSO is an integrated suite of open-source computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials.
Quantum ESPRESSO has evolved into a distribution of independent and
inter-operable codes in the spirit of an open-source project. The Quantum
ESPRESSO distribution consists of a "historical" core set of components, and
a set of plug-ins that perform more advanced tasks, plus a number of third-party
packages designed to be inter-operable with the core components. Researchers
active in the field of electronic-structure calculations are encouraged to
participate in the project by contributing their own codes or by implementing
their own ideas into existing codes.
You probably also need to install the Quantum ESPRESSO pseudopotentials library:
quantum-espresso-pseudopotentials (science/quantum-espresso-pseudopotentials).
===> The following configuration options are available for quantum-espresso-7.6:
====> MPI (Message Passing Interface) support: you have to select exactly one of them
MPICH=off: Parallel processing support via MPICH
OPENMPI=on: Parallel processing support via Open MPI
===> Use 'make config' to modify these settings
*/*: 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
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 )
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
science/quantum-espresso: Remove pseudopotentials
A more complete set of pseudopotentials is now in
the separate port science/quantum-espresso-pseudopotentials
that normally needs to be installed in addition to
this port.
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
Bump PORTREVISION for ports depending on the canonical version of GCC
in the ports tree (via Mk/bsd.default-versions.mk and lang/gcc) which
has now moved from GCC 6 to GCC 7 by default.
This includes ports
- featuring USE_GCC=yes or USE_GCC=any,
- featuring USES=fortran,
- using Mk/bsd.octave.mk which in turn features USES=fortran, and those
- with USES=compiler specifying one of openmp, nestedfct, c11, c++0x,
c++11-lib, c++11-lang, c++14-lang, c++17-lang, or gcc-c++11-lib.
PR: 222542
science/quantum-espresso: Add pseudo potential files because they are used in
all calculations
Port changes:
* Download and install all pseudo potential files that are mentioned in any
examples
* Remove ALL_TARGET - it had a default value
* Merge post-patch target into post-extract target
* Add the run-examples target
* Add DIST_SUBDIR because there are many distfiles
