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Port details
quantum-espresso Package for research in electronic structure, simulation, optimization
6.7.0 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2018-07-18 21:52:13
Last Update: 2022-09-07 21:58:51
Commit Hash: fb16dfe
License: GPLv2
Description:
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb
pkg-plist: as obtained via: make generate-plist
Expand this list (79 items)
Collapse this list.
  1. /usr/local/share/licenses/quantum-espresso-6.7.0/catalog.mk
  2. /usr/local/share/licenses/quantum-espresso-6.7.0/LICENSE
  3. /usr/local/share/licenses/quantum-espresso-6.7.0/GPLv2
  4. bin/alpha2f.x
  5. bin/average.x
  6. bin/bands.x
  7. bin/bse_main.x
  8. bin/cell2ibrav.x
  9. bin/cp.x
  10. bin/cppp.x
  11. bin/dos.x
  12. bin/dvscf_q2r.x
  13. bin/dynmat.x
  14. bin/epa.x
  15. bin/epsilon.x
  16. bin/ev.x
  17. bin/fermi_proj.x
  18. bin/fermi_velocity.x
  19. bin/fqha.x
  20. bin/fs.x
  21. bin/gww.x
  22. bin/gww_fit.x
  23. bin/head.x
  24. bin/hp.x
  25. bin/ibrav2cell.x
  26. bin/initial_state.x
  27. bin/kpoints.x
  28. bin/lambda.x
  29. bin/ld1.x
  30. bin/manycp.x
  31. bin/matdyn.x
  32. bin/molecularnexafs.x
  33. bin/molecularpdos.x
  34. bin/neb.x
  35. bin/open_grid.x
  36. bin/path_interpolation.x
  37. bin/pawplot.x
  38. bin/ph.x
  39. bin/phcg.x
  40. bin/plan_avg.x
  41. bin/plotband.x
  42. bin/plotproj.x
  43. bin/plotrho.x
  44. bin/pmw.x
  45. bin/postahc.x
  46. bin/pp.x
  47. bin/ppacf.x
  48. bin/projwfc.x
  49. bin/pw.x
  50. bin/pw2bgw.x
  51. bin/pw2critic.x
  52. bin/pw2gw.x
  53. bin/pw2wannier90.x
  54. bin/pw4gww.x
  55. bin/pwcond.x
  56. bin/pwi2xsf.x
  57. bin/q2qstar.x
  58. bin/q2r.x
  59. bin/scan_ibrav.x
  60. bin/simple.x
  61. bin/simple_bse.x
  62. bin/simple_ip.x
  63. bin/spectra_correction.x
  64. bin/sumpdos.x
  65. bin/turbo_davidson.x
  66. bin/turbo_eels.x
  67. bin/turbo_lanczos.x
  68. bin/turbo_spectrum.x
  69. bin/upfconv.x
  70. bin/virtual_v2.x
  71. bin/wannier_ham.x
  72. bin/wannier_plot.x
  73. bin/wfck2r.x
  74. bin/wfdd.x
  75. bin/xctest_qe_libxc.x
  76. bin/xspectra.x
  77. @owner
  78. @group
  79. @mode
Collapse this list.
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:

Packages (timestamps in pop-ups are UTC):
quantum-espresso
ABIlatestquarterly
FreeBSD:11:aarch646.3_36.5
FreeBSD:11:amd646.7.06.7.0
FreeBSD:11:armv6pkg-falloutpkg-fallout
FreeBSD:11:i386pkg-falloutpkg-fallout
FreeBSD:11:mipspkg-falloutpkg-fallout
FreeBSD:11:mips64pkg-falloutpkg-fallout
FreeBSD:12:aarch646.3_36.7.0
FreeBSD:12:amd646.7.06.7.0
FreeBSD:12:armv6pkg-falloutpkg-fallout
FreeBSD:12:armv7pkg-falloutpkg-fallout
FreeBSD:12:i386pkg-falloutpkg-fallout
FreeBSD:12:mipspkg-falloutpkg-fallout
FreeBSD:12:mips64pkg-falloutpkg-fallout
FreeBSD:12:powerpc64pkg-falloutpkg-fallout
FreeBSD:13:aarch646.7.06.7.0
FreeBSD:13:amd646.7.06.7.0
FreeBSD:13:armv6pkg-falloutpkg-fallout
FreeBSD:13:armv7pkg-falloutpkg-fallout
FreeBSD:13:i386pkg-falloutpkg-fallout
FreeBSD:13:mipspkg-falloutpkg-fallout
FreeBSD:13:mips64pkg-falloutpkg-fallout
FreeBSD:13:powerpc64pkg-fallout6.7.0
FreeBSD:13:riscv64pkg-falloutpkg-fallout
FreeBSD:14:aarch646.7.0pkg-fallout
FreeBSD:14:amd646.7.0pkg-fallout
FreeBSD:14:armv6pkg-falloutpkg-fallout
FreeBSD:14:armv7pkg-falloutpkg-fallout
FreeBSD:14:i386pkg-falloutpkg-fallout
FreeBSD:14:mipspkg-falloutpkg-fallout
FreeBSD:14:mips64pkg-falloutpkg-fallout
FreeBSD:14:powerpc646.7.0pkg-fallout
FreeBSD:14:riscv64pkg-falloutpkg-fallout
 

Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. fox-xml>0 : textproc/fox-xml
  2. bash : shells/bash
  3. gfortran12 : lang/gcc12
  4. gmake>=4.3 : devel/gmake
  5. python3.9 : lang/python39
  6. as : devel/binutils
Runtime dependencies:
  1. gfortran12 : lang/gcc12
  2. python3.9 : lang/python39
Library dependencies:
  1. libmpich.so : net/mpich
  2. libblas.so : math/blas
  3. liblapack.so : math/lapack
This port is required by:
for Build
  1. science/quantum-espresso-pseudopotentials
for Run
  1. science/ocean
  2. science/quantum-espresso-pseudopotentials

Configuration Options:
Options name:

USES:

FreshPorts was unable to extract/find any pkg message

Master Sites:
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/QEF/q-e/tar.gz/qe-6.7.0?dummy=/
Collapse this list.

Number of commits found: 18

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
07 Sep 2022 21:58:51
commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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
commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
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 View all of this commit message)
6.7.0
07 Apr 2021 08:09:01
commit hash:cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash:cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash:cf118ccf875508b9a1c570044c93cfcc82bd455ccommit hash:cf118ccf875508b9a1c570044c93cfcc82bd455c files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
One more small cleanup, forgotten yesterday.
Reported by:	lwhsu
6.7.0
06 Apr 2021 14:31:07
commit hash:305f148f482daf30dcf728039d03d019f88344ebcommit hash:305f148f482daf30dcf728039d03d019f88344ebcommit hash:305f148f482daf30dcf728039d03d019f88344ebcommit hash:305f148f482daf30dcf728039d03d019f88344eb files touched by this commit
Mathieu Arnold (mat) search for other commits by this committer
Remove # $FreeBSD$ from Makefiles.
6.7.0
03 Dec 2020 20:51:29
Revision:556926Original commit files touched by this commit
yuri search for other commits by this committer
science/quantum-espresso: Update 6.6 -> 6.7.0

Reported by:	portscout
6.6
16 Nov 2020 04:05:31
Revision:555449Original commit files touched by this commit
yuri search for other commits by this committer
science/quantum-espresso: Update 6.5 -> 6.6
6.5
31 Dec 2019 19:33:00
Revision:521650Original commit files touched by this commit
yuri search for other commits by this committer
science/quantum-espresso: Update 6.4.1 -> 6.5

Reported by:	portscout
6.4.1_2
26 Jul 2019 20:46:57
Revision:507372Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:499638Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:498452Original commit files touched by this commit
yuri search for other commits by this committer
science/quantum-espresso: Update 6.4 -> 6.4.1

Reported by:	portscout
6.4
29 Mar 2019 23:06:42
Revision:497223Original commit files touched by this commit
linimon search for other commits by this committer
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
Revision:494762Original commit files touched by this commit
yuri search for other commits by this committer
science/quantum-espresso: Update 6.3 -> 6.4

Reported by:	portscout
6.3_5
12 Dec 2018 01:35:36
Revision:487272Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:485565Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:480395Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:475857Original commit files touched by this commit
gerald search for other commits by this committer
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
Revision:474956Original commit files touched by this commit
yuri search for other commits by this committer
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
Revision:474904Original commit files touched by this commit
yuri search for other commits by this committer
New port: science/quantum-espresso: Package for research in electronic
structure, simulation, optimization

Number of commits found: 18