espresso 5.4.0+dfsg-1 source package in Ubuntu

Changelog

espresso (5.4.0+dfsg-1) unstable; urgency=medium

  * New upstream release. New features since 5.1 include:
   + Goedecker-Hutter-Teter pseudopotentials directy supported in analytical
     form
   + Hybrid functionals with reduced cutoff for Vx\psi now work also with
     k-points and for stress calculation
   + Real-space treatment of augmentation charges in USPP and PAW can
     be used in (fixed-cell) structural relaxation as well
   + Hybrid functionals for USPP now working
   + Improved ESM, works also for NEB and with postprocessing codes;
     constant-bias potential (constant-mu) calculations implemented
   + Calculation of Electron Energy Loss and Inelastic X-ray Scattering Spectra
   + X3LYP and B3LYP hybrid functionals
   + Calculation of the Magnetic anisotropy energy is implemented (in the limit
     of small spin-orbit coupling) using the Force theorem
   + Bethe-Salpeter equation added to GWL
   + Phonons with vdw-DF and with DFT-D2
  * debian/patches/testsuite_pseudopotentials.patch: Updated.
  * debian/patches/testsuite_ignore_errors.patch: Removed, no longer needed. 
  * debian/patches/testsuite_skip_vdw_tests.patch: Likewise.
  * debian/patches/testsuite_echo_cp_subtests.patch: Likewise.
  * debian/patches/makefile_clean.patch: Updated.
  * debian/patches/pseudopotential_dir.patch: Refreshed.
  * debian/patches/elpa3_support.patch: New patch, adds support for
    ELPA-2015.11 interface.
  * debian/patches/configure_elpa_lib.patch: New patch, overrides ELPA library
    link line.
  * debian/rules (override_dh_auto_test): Updated for new test suite.
  * debian/rules (override_dh_auto_clean): Make failures of dh_auto_clean
    non-fatal.
  * debian/rules (override_dh_auto_configure): New target add support for ELPA
    to configure.
  * debian/control (Build-Depends): Added libelpa-dev.
  * debian/rules (override_dh_auto_clean): Remove python bytecode from new test
    suite.
  * debian/rules (override_dh_auto_clean): Remove configure.h as well.
  * debian/patches/series: Disabled fftw_i386_unaligned.patch for now.
  * debian/patches/install_bindir.patch: New patch, sets /usr/bin as
    installation directory.
  * debian/quantum-espresso.install: Install all binaries to /usr/bin.
  * debian/rules (override_dh_auto_clean): Remove libcg.a as well.

 -- Michael Banck <email address hidden>  Sun, 29 May 2016 19:47:06 +0200

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

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Downloads

File Size SHA-256 Checksum
espresso_5.4.0+dfsg-1.dsc 5.2 KiB 4873049f340376837a9f0a913952cff1290e143dfbc836d910b2c2e9f523d382
espresso_5.4.0+dfsg.orig-EPW.tar.gz 3.1 MiB a2b7c6f40b1293b1b9e7297be6319ebbd1fd51d845957df6af1633e64ad31f0f
espresso_5.4.0+dfsg.orig-GWW.tar.gz 482.3 KiB c82a41e7655ab8062f5de05ef48d993440ee8a652e8e43ac94ad9e362d4b4be7
espresso_5.4.0+dfsg.orig-NEB.tar.gz 345.0 KiB 16fb9393fd9ceb8568abe01bc70e292d040fc0d34c7d4d64ca91a7cf46924da4
espresso_5.4.0+dfsg.orig-PHonon.tar.gz 2.0 MiB 0cbac1e3321db9b986b8cfe916950a5613469d5e01f59a27410b854dc465d914
espresso_5.4.0+dfsg.orig-PWCOND.tar.gz 202.5 KiB 1d54cef6ddb97d3e852093ed6d5e1fe4aa401e7ad2930569172084578de71c9a
espresso_5.4.0+dfsg.orig-PlotPhon.tar.gz 44.9 KiB 8112db89f941d00b556c36f3be209ac9aa96b1ed06006bad3a17fb7361f53afe
espresso_5.4.0+dfsg.orig-QHA.tar.gz 77.2 KiB 5828f09f2a0795a6ad9be3e481480151d3452ece9f4d4d3c0d4884f4df84a25e
espresso_5.4.0+dfsg.orig-TDDFPT.tar.gz 10.0 MiB e4ecd72874667b2450004ac2060459d42f8bb887ecea0eab9a992844c7f5d86e
espresso_5.4.0+dfsg.orig-XSpectra.tar.gz 3.5 MiB 37eb0e6ac5905dad6697b153812a846db054c4f09f7c32828fe28cc1465f5de8
espresso_5.4.0+dfsg.orig-atomic.tar.gz 2.3 MiB 90167369d704d670c393d3798db9ecd8e220343206e17df30e220c4f643e15ab
espresso_5.4.0+dfsg.orig-test-suite.tar.gz 735.7 KiB fd8785341b2e9fe7ec2fd215a92390cb9dabad0f7c1c9bb84a6a3cc564f19d26
espresso_5.4.0+dfsg.orig.tar.gz 14.1 MiB 48ef8cec7064cdb34441d4f8cbf4eeaffa77ee4f0b67de6ee5c9a15a08df0517
espresso_5.4.0+dfsg-1.debian.tar.xz 8.4 MiB dfa535c2151baaef2615ba50d7c9cc3cdfbfc716156ecd34e670f5bcebb5fa4a

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