| Port details |
- quantum-espresso Package for research in electronic structure, simulation, optimization
- 7.4_1 science
 =2      7.3.1_2Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2018-07-18 21:52:13
- Last Update: 2025-01-28 16:42:55
- Commit Hash: e54e2c6
- People watching this port, also watch:: jdictionary, py311-Automat, py311-python-gdsii, py39-PyOpenGL, p5-Sane
- License: GPLv2
- WWW:
- https://www.quantum-espresso.org
- https://gitlab.com/QEF/q-e
- https://github.com/QEF/q-e
- Description:
- 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).
  ¦  ¦  ¦  ¦ 
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- quantum-espresso>0:science/quantum-espresso
- To install the port:
- cd /usr/ports/science/quantum-espresso/ && make install clean
- To add the package, run one of these commands:
- pkg install science/quantum-espresso
- pkg install quantum-espresso
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: quantum-espresso
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1737938704
SHA256 (QEF-q-e-qe-7.4_GH0.tar.gz) = b15dcfe25f4fbf15ccd34c1194021e90996393478226e601d876f7dea481d104
SIZE (QEF-q-e-qe-7.4_GH0.tar.gz) = 71424988
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- fox-xml>0 : textproc/fox-xml
- bash : shells/bash
- cmake : devel/cmake-core
- gfortran13 : lang/gcc13
- python3.11 : lang/python311
- as : devel/binutils
- Test dependencies:
-
- python3.11 : lang/python311
- Runtime dependencies:
-
- gfortran13 : lang/gcc13
- python3.11 : lang/python311
- Library dependencies:
-
- libblas.so : math/blas
- libfftw3.so : math/fftw3
- liblapack.so : math/lapack
- libopenblas.so : math/openblas
- libmpi_mpifh.so : net/openmpi
- This port is required by:
- for Build
-
- science/quantum-espresso-pseudopotentials
- for Run
-
- science/ocean
Configuration Options:- ===> The following configuration options are available for quantum-espresso-7.4_1:
====> 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
- Options name:
- science_quantum-espresso
- USES:
- cmake fortran python shebangfix mpi:openmpi pkgconfig
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
|
| Commit History - (may be incomplete: for full details, see links to repositories near top of page) |
| Commit | Credits | Log message |
|---|
7.4_1
28 Jan 2025 16:42:55
 |
Thierry Thomas (thierry) |
*/*: 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 |
7.4
27 Jan 2025 03:59:51
|
Yuri Victorovich (yuri) |
science/quantum-espresso: update 7.3.1 → 7.4 |
7.3.1_3
24 Jan 2025 12:18:28
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION to chase blas/lapack, Suitesparse and BLIS |
7.3.1_2
21 Jun 2024 17:49:24
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade to OpenBLAS |
7.3.1_1
12 May 2024 19:03:50
|
Yuri Victorovich (yuri) |
science/quantum-espresso: Broken on aarch64
... due to a missing ieee_arithmetic module on this architecture.
Reported by: fallout |
7.3.1_1
12 Apr 2024 03:01:49
|
Yuri Victorovich (yuri) |
science/quantum-espresso: Remove wannier90 binaries, which fixes conflict for
science/ocean
Reported by: fallout |
7.3.1
16 Mar 2024 08:05:35
|
Yuri Victorovich (yuri) |
science/quantum-espresso: update 6.7.0 → 7.3.1 |
6.7.0_3
01 Jan 2024 11:49:51
|
Thierry Thomas (thierry) |
*/*: chase the upgrade of BLAS / LAPACK to 3.12.0
PR: 275860 |
6.7.0_2
10 Dec 2023 10:23:11
|
Thierry Thomas (thierry) |
*/*: bump PORTREVISION after the upgrade of MPICH to 4.1.2 |
6.7.0_1
23 Apr 2023 09:09:58
|
Gerald Pfeifer (gerald) |
*: Bump PORTREVISIONs for math/mpc update to 1.3.1 |
07 Sep 2022 21:58:51
|
Stefan Eßer (se) |
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) |
6.7.0
07 Sep 2022 21:10:59
|
Stefan Eßer (se) |
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  ) |
6.7.0
07 Apr 2021 08:09:01
|
Mathieu Arnold (mat) |
One more small cleanup, forgotten yesterday.
Reported by: lwhsu |
6.7.0
06 Apr 2021 14:31:07
|
Mathieu Arnold (mat) |
Remove # $FreeBSD$ from Makefiles. |
6.7.0
03 Dec 2020 20:51:29
 |
yuri |
science/quantum-espresso: Update 6.6 -> 6.7.0
Reported by: portscout |
6.6
16 Nov 2020 04:05:31
|
yuri |
science/quantum-espresso: Update 6.5 -> 6.6 |
6.5
31 Dec 2019 19:33:00
|
yuri |
science/quantum-espresso: Update 6.4.1 -> 6.5
Reported by: portscout |
6.4.1_2
26 Jul 2019 20:46:57
|
gerald |
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 |
6.4.1_1
22 Apr 2019 13:16:34
|
gerald |
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 |
6.4.1
09 Apr 2019 06:25:11
|
yuri |
science/quantum-espresso: Update 6.4 -> 6.4.1
Reported by: portscout |
6.4
29 Mar 2019 23:06:42
|
linimon |
Mark broken on armv*:
gfortran8: error: iotk_base_tmp.f90: No such file or directory
Approved by: portmgr (tier-2 blanket) |
6.4
06 Mar 2019 03:17:45
|
yuri |
science/quantum-espresso: Update 6.3 -> 6.4
Reported by: portscout |
6.3_5
12 Dec 2018 01:35:36
|
gerald |
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 |
6.3_4
21 Nov 2018 22:37:49
|
yuri |
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. |
6.3_3
22 Sep 2018 16:36:38
|
yuri |
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 |
6.3_2
29 Jul 2018 22:18:46
|
gerald |
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 |
6.3_1
19 Jul 2018 10:18:07
|
yuri |
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 |
6.3
18 Jul 2018 21:47:12
|
yuri |
New port: science/quantum-espresso: Package for research in electronic
structure, simulation, optimization |
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