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Port details
quantum-espresso Package for research in electronic structure, simulation, optimization
6.5 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 6.4.1Version 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: 2019-12-31 19:33:00
SVN Revision: 521650
License: GPLv2
Description:
SVNWeb : Homepage
pkg-plist: as obtained via: make generate-plist
Expand this list (93 items)
  1. /usr/local/share/licenses/quantum-espresso-6.5/catalog.mk
  2. /usr/local/share/licenses/quantum-espresso-6.5/LICENSE
  3. /usr/local/share/licenses/quantum-espresso-6.5/GPLv2
  4. bin/alpha2f.x
  5. bin/average.x
  6. bin/bands.x
  7. bin/benchmark_libxc.x
  8. bin/bse_main.x
  9. bin/casino2upf.x
  10. bin/cell2ibrav.x
  11. bin/cp.x
  12. bin/cpmd2upf.x
  13. bin/cppp.x
  14. bin/dos.x
  15. bin/dynmat.x
  16. bin/epa.x
  17. bin/epsilon.x
  18. bin/ev.x
  19. bin/extract_core.x
  20. bin/fd.x
  21. bin/fd_ef.x
  22. bin/fd_ifc.x
  23. bin/fermi_proj.x
  24. bin/fermi_velocity.x
  25. bin/fhi2upf.x
  26. bin/fix_upf.x
  27. bin/fpmd2upf.x
  28. bin/fqha.x
  29. bin/fs.x
  30. bin/gww.x
  31. bin/gww_fit.x
  32. bin/head.x
  33. bin/hp.x
  34. bin/ibrav2cell.x
  35. bin/initial_state.x
  36. bin/interpolate.x
  37. bin/iotk.x
  38. bin/iotk_print_kinds.x
  39. bin/kpoints.x
  40. bin/lambda.x
  41. bin/ld1.x
  42. bin/manycp.x
  43. bin/matdyn.x
  44. bin/molecularnexafs.x
  45. bin/molecularpdos.x
  46. bin/ncpp2upf.x
  47. bin/neb.x
  48. bin/oldcp2upf.x
  49. bin/open_grid.x
  50. bin/path_interpolation.x
  51. bin/pawplot.x
  52. bin/ph.x
  53. bin/phcg.x
  54. bin/plan_avg.x
  55. bin/plotband.x
  56. bin/plotproj.x
  57. bin/plotrho.x
  58. bin/pmw.x
  59. bin/pp.x
  60. bin/ppacf.x
  61. bin/projwfc.x
  62. bin/pw.x
  63. bin/pw2bgw.x
  64. bin/pw2critic.x
  65. bin/pw2gw.x
  66. bin/pw2wannier90.x
  67. bin/pw4gww.x
  68. bin/pwcond.x
  69. bin/pwi2xsf.x
  70. bin/q2qstar.x
  71. bin/q2r.x
  72. bin/q2trans.x
  73. bin/q2trans_fd.x
  74. bin/read_upf_tofile.x
  75. bin/rrkj2upf.x
  76. bin/simple.x
  77. bin/simple_bse.x
  78. bin/simple_ip.x
  79. bin/spectra_correction.x
  80. bin/sumpdos.x
  81. bin/turbo_davidson.x
  82. bin/turbo_eels.x
  83. bin/turbo_lanczos.x
  84. bin/turbo_spectrum.x
  85. bin/upf2casino.x
  86. bin/uspp2upf.x
  87. bin/vdb2upf.x
  88. bin/virtual_v2.x
  89. bin/wannier_ham.x
  90. bin/wannier_plot.x
  91. bin/wfck2r.x
  92. bin/wfdd.x
  93. bin/xspectra.x
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: pkg install quantum-espresso
PKGNAME: quantum-espresso
Flavors: there is no flavor information for this port.
distinfo:

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. gfortran9 : lang/gcc9
  4. gmake : devel/gmake
  5. python3.7 : lang/python37
  6. as : devel/binutils
Runtime dependencies:
  1. gfortran9 : lang/gcc9
  2. python3.7 : lang/python37
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/quantum-espresso-pseudopotentials

Configuration Options

USES:

Master Sites:
  1. https://codeload.github.com/QEF/q-e/tar.gz/qe-6.5?dummy=/

Number of commits found: 12

Commit History - (may be incomplete: see SVNWeb link above for full details)
DateByDescription
31 Dec 2019 19:33:00
Original commit files touched by this commit  6.5
Revision:521650
yuri search for other commits by this committer
science/quantum-espresso: Update 6.4.1 -> 6.5

Reported by:	portscout
26 Jul 2019 20:46:57
Original commit files touched by this commit  6.4.1_2
Revision:507372
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
22 Apr 2019 13:16:34
Original commit files touched by this commit  6.4.1_1
Revision:499638
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
09 Apr 2019 06:25:11
Original commit files touched by this commit  6.4.1
Revision:498452
yuri search for other commits by this committer
science/quantum-espresso: Update 6.4 -> 6.4.1

Reported by:	portscout
29 Mar 2019 23:06:42
Original commit files touched by this commit  6.4
Revision:497223
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)
06 Mar 2019 03:17:45
Original commit files touched by this commit  6.4
Revision:494762
yuri search for other commits by this committer
science/quantum-espresso: Update 6.3 -> 6.4

Reported by:	portscout
12 Dec 2018 01:35:36
Original commit files touched by this commit  6.3_5
Revision:487272
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
21 Nov 2018 22:37:49
Original commit files touched by this commit  6.3_4
Revision:485565
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.
22 Sep 2018 16:36:38
Original commit files touched by this commit  6.3_3
Revision:480395
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
29 Jul 2018 22:18:46
Original commit files touched by this commit  6.3_2
Revision:475857
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
19 Jul 2018 10:18:07
Original commit files touched by this commit  6.3_1
Revision:474956
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
18 Jul 2018 21:47:12
Original commit files touched by this commit  6.3
Revision:474904
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: 12

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