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
See full publishing history Publishing
Series | Published | Component | Section |
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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 |
Available diffs
- diff from 5.1+dfsg-4 to 5.4.0+dfsg-1 (39.2 MiB)
No changes file available.
Binary packages built by this source
- quantum-espresso: No summary available for quantum-espresso in ubuntu yakkety.
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- quantum-espresso-data: No summary available for quantum-espresso-data in ubuntu yakkety.
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espresso- data in ubuntu yakkety.
- quantum-espresso-dbgsym: No summary available for quantum-espresso-dbgsym in ubuntu yakkety.
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espresso- dbgsym in ubuntu yakkety.