elkcode 6.3.2-1 source package in Ubuntu
Changelog
elkcode (6.3.2-1) unstable; urgency=medium
* New upstream release.
* debian/patches/perl_5_30_protex.patch: New patch, fixes the protex script
for Perl 5.30, taken from the upstream development forum, by John Kay
Dewhurst (Closes: #952357).
* debian/control (Build-Depends): Replaced texlive-latex-base with
texlive-latex-extra, as required style files were moved to it.
* debian/tests/testsuite.sh: Use bash to run tests_quick.sh script.
* debian/patches/testsuite_quick.patch: Updated for renamed test directories
and proper exit status added.
-- Michael Banck <email address hidden> Sun, 23 Feb 2020 16:07:03 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Focal | release | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| elkcode_6.3.2-1.dsc | 2.0 KiB | e5590ac288571f8fc0a222b10edb18340ee234b6e0e3771e27738cabd71149c5 |
| elkcode_6.3.2.orig.tar.gz | 3.9 MiB | 75508387ef502998b1c1f68bef132da557681fffc706642d6ad54632cc8f9a8a |
| elkcode_6.3.2-1.debian.tar.xz | 10.7 KiB | 262d1a8b7a67843b442268b6d2eb2862d79181cf1f9c5cf6db9c4b98fafa6f88 |
Available diffs
- diff from 6.2.8-1 to 6.3.2-1 (180.9 KiB)
No changes file available.
Binary packages built by this source
- elk-lapw: All-Electron Density-Functional Electronic Structure Code
Elk is an all-electron full-potential linearised augmented-plane wave
(FP-LAPW) code. By not including pseudo-potentials, Elk can provide very
reliable high-precision results and works for every chemical element. Features
include:
.
* FP-LAPW basis with local-orbitals
* APW radial derivative matching to arbitrary orders at muffin-tin surface
(super-LAPW, etc.)
* Arbitrary number of local-orbitals allowed (all core states can be made
valence for example)
* Total energies resolved into components
* Forces - including incomplete basis set (IBS) and core corrections work
with spin-orbit coupling, non-collinear magnetism and LDA+U
* LSDA, GGA and (potential-only) meta-GGA functionals available
* LDA+U: fully localised limit (FLL), around mean field (AFM) and
interpolation between the two; works with SOC, NCM and spin-spirals
* Isolated molecules or periodic systems
* Core states treated with the radial Dirac equation
* Spin-orbit coupling (SOC) included in second-variational scheme
* Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
* Fixed spin-moment calculations (with SOC and NCM)
* Time-dependent density functional theory (TDDFT) for linear optical
response calculations
* First-order optical response
* Non-linear optical (NLO) second harmonic generation
.
Elk is parallelized via hybrid OpenMP/OpenMPI.
- elk-lapw-dbgsym: No summary available for elk-lapw-dbgsym in ubuntu hirsute.
No description available for elk-lapw-dbgsym in ubuntu hirsute.
