BSD Ports

science/quantum-espresso 7.6 FreeBSD

Package for research in electronic structure, simulation, optimization

System
FreeBSD
Repository
FreeBSD ports
Maintainer
[email protected]
Last update
Commit
21f4f48733
License
GPLv2
Categories
science

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).

In the other systems

SystemPortVersion
FreeBSDscience/quantum-espresso7.6
DragonFlyscience/quantum-espresso7.4_1

Install

Binary package:

pkg install quantum-espresso

From the ports tree:

cd /usr/ports/science/quantum-espresso/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	quantum-espresso>0:science/quantum-espresso

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repositoryaarch64amd64armv6armv7i386
FreeBSD:14:latest-7.6--7.6
FreeBSD:14:quarterly-7.6n/a-7.6
FreeBSD:15:latest-7.6n/a-7.4_1
FreeBSD:15:quarterly-7.6n/an/an/a
FreeBSD:16:latest-7.6n/an/an/a
FreeBSD:16:quarterlyn/an/an/an/an/a

Dependencies

As this port's Makefile names them.

Library 4

Test 1

The full lists below include those, and their dependencies in turn.

Build dependencies 35
Run dependencies 28

Configuration

Options name: science_quantum-espresso

OptionDefaultDescription
MPICHoffParallel processing support via MPICH
OPENMPIonParallel processing support via Open MPI
USES
cmake fortran localbase:ldflags python shebangfix
Service scripts
none

Files

pkg-plist 1090
  • bin/ZG.x
  • bin/abcoeff_to_eps.x
  • bin/all_currents.x
  • bin/alpha2f.x
  • bin/average.x
  • bin/bands.x
  • bin/bands_unfold.x
  • bin/bse_main.x
  • bin/casino2upf.x
  • bin/cell2ibrav.x
  • bin/cp.x
  • bin/cppp.x
  • bin/d3hess.x
  • bin/disca.x
  • bin/dos.x
  • bin/dos_sp.x
  • bin/dvscf_q2r.x
  • bin/dynmat.x
  • bin/ef.x
  • bin/epa.x
  • bin/epsilon.x
  • bin/epsilon_Gaus.x
  • bin/epw.x
  • bin/epw_pp.py
  • bin/ev.x
  • bin/fd.x
  • bin/fd_ef.x
  • bin/fd_ifc.x
  • bin/fermi_int_0.x
  • bin/fermi_int_1.x
  • bin/fermi_proj.x
  • bin/fermi_velocity.x
  • bin/fqha.x
  • bin/fs.x
  • bin/graph.x
  • bin/gww.x
  • bin/gww_fit.x
  • bin/head.x
  • bin/hgh2qe.x
  • bin/hp.x
  • bin/ibrav2cell.x
  • bin/initial_state.x
  • bin/kcw.x
  • bin/kcwpp_interp.x
  • bin/kcwpp_sh.x
  • bin/kpoints.x
  • bin/lambda.x
  • bin/ld1.x
  • bin/manycp.x
  • bin/matdyn.x
  • bin/memory_pw4gww.x
  • bin/merge_wann.x
  • bin/molecularnexafs.x
  • bin/molecularpdos.x
  • bin/neb.x
  • bin/nscf2supercond.x
  • bin/open_grid.x
  • bin/path_interpolation.x
  • bin/pawplot.x
  • bin/ph.x
  • bin/phcg.x
  • bin/pioud.x
  • bin/plan_avg.x
  • bin/plotband.x
  • bin/plotproj.x
  • bin/plotrho.x
  • bin/pmw.x
  • bin/postahc.x
  • bin/pp.x
  • bin/pp_disca.x
  • bin/pp_spctrlfn.x
  • bin/ppacf.x
  • bin/pprism.x
  • bin/projwfc.x
  • bin/pw.x
  • bin/pw2bgw.x
  • bin/pw2critic.x
  • bin/pw2gt.x
  • bin/pw2gw.x
  • bin/pw2wannier90.x
  • bin/pw4gww.x
  • bin/pwcond.x
  • bin/pwi2xsf.x
  • bin/q2qstar.x
  • bin/q2r.x
  • bin/qe_xc_infos.x
  • bin/scan_ibrav.x
  • bin/simple.x
  • bin/simple_bse.x
  • bin/simple_ip.x
  • bin/spectra_correction.x
  • bin/sumpdos.x
  • bin/turbo_davidson.x
  • bin/turbo_eels.x
  • bin/turbo_lanczos.x
  • bin/turbo_magnon.x
  • bin/turbo_spectrum.x
  • bin/upfconv.x
  • bin/virtual_v2.x
  • bin/wannier_ham.x

The first 100 are listed.

distinfo 9
FileSizeSHA256
QEF-q-e-qe-7.6_GH0.tar.gz8.7688909e+07945c8f16ab330c8f0b30f4de1a9a088b85038476fcd819394e641f4d2d8b7d51
anharmonic-d3q-6e5f978_GH0.tar.gz2.4095924e+07f49158ed25709e82fcd793f9f56a1534b1130833937ec9e2236b7670b8d6eda6
pietrodelugas-fox-3453648e6837658b747b895bb7bef4b1ed2eac40_GH0.tar.gz988789107b1d58eb6a0a730c98520a8f99a6459b2a0e06b06f4b037abf358b29d50df1
Reference-LAPACK-lapack-12d825396fcef1e0a1b27be9f119f9e554621e55_GH0.tar.gz7.48995e+062ae8b6eb09e9c1d3b5d66bb778a5a5119af13575bb7fd8016f5cabb319253257
libmbd-libmbd-89a3cc1_GH0.tar.gz97582b9237b7db345b9454af3d7b7927790ff7d7740e4c2bdbfebd8978e734429abe7
QMCPACK-pw2qmcpack-f72ab25fa4ea755c1b4b230ae8074b47d5509c70_GH0.tar.gz19192100db550954e449e4bfbd7020254205941b946b2c6fe6d8c26db4880daa72609
dceresoli-qe-gipaw-717e55c_GH0.tar.gz7.991213e+06469abbfb63ecd2f4bd791c2dcf857e0df44eddf768b068d0d5c5ef5d7d551f8a
wannier-developers-wannier90-1d6b187374a2d50b509e5e79e2cab01a79ff7ce1_GH0.tar.gz1.01226267e+08e5936d20c4e19f458335a53a1ec94ac993e54b09ee0e44b3184ac13c0f2758ad
devicexlib-a6b89ef.tar.bz25.315051e+06e285f5e4c299d4a46832cc35b7b99b7fe45f10832d4c36c463f38bb279304a86

Commit history 2

DateCommitCreditsLog message
21f4f48733 Yuri Victorovich science/quantum-espresso: update 7.5 → 7.6
ChangeLog: https://github.com/QEF/q-e/releases
fa1c8395c8 Yuri Victorovich cience/quantum-espresso: Add test dependency