abinit 9.2.2-1 source package in Ubuntu

Changelog

abinit (9.2.2-1) unstable; urgency=medium

  * New upstream release.
  * debian/patches/build-system-python3.patch: Refreshed.
  * debian/patches/fix_gfortran-9_compile_error.patch: Likewise.
  * debian/patches/testsuite_autopkgtest.patch: Likewise.
  * debian/patches/enable_pstricks_with_pdflatex.patch: Removed, no longer
    needed.
  * debian/patches/disable_abisrc.patch: Likewise.
  * debian/control (Build-Depends): Added libfftw3-dev, libhdf5-dev,
    libnetcdf-dev, libnetcdff-dev, libxc-dev, mpi-default-dev, python3-dev,
    python3-numpy, python3-pandas and python3-yaml.
  * debian/tests/control (Depends): Added python3-yaml, python3-numpy and
    python3-pandas.
  * debian/rules (override_dh_auto_install-indep): Updated for new
    pseudo-potenital subdirectories.
  * debian/abinit-data.install: Likewise.
  * debian/control (abinit/Depends): Added mpi-default-bin.
  * debian/rules (override_dh_auto_clean): Remove symlinks not cleaned up by
    build system and run makemake --clean.
  * debian/rules (override_dh_autoreconf): Only run makemake if Makefile.am
    does not exist already.
  * debian/abinit-doc.install: Remove no longer existing directory.
  * debian/rules (override_dh_auto_configure): Add configure option for libxc,
    netcdf and netcdf-fortran.
  * debian/salsa-ci.yml: New file.

 -- Michael Banck <email address hidden>  Sun, 21 Feb 2021 11:25:14 +0100

Upload details

Uploaded by:
Debichem Team on 2021-02-21
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Impish release on 2021-04-23 universe science
Hirsute release on 2021-02-22 universe science

Downloads

File Size SHA-256 Checksum
abinit_9.2.2-1.dsc 2.4 KiB b91899b3f5da406252937412ea61f6ad3796935e10780ac3a2763eddb5ee878d
abinit_9.2.2.orig.tar.gz 94.4 MiB 29511bbc4f4e318cf3676aafdfea48ce2beb8ab6bd64062bd38d516fc02a8543
abinit_9.2.2-1.debian.tar.xz 13.9 KiB 2f456d2938c095a01163561823a3e420b766682dad2cba77b4e12f24f8c19205

Available diffs

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Binary packages built by this source

abinit: package for electronic structure calculations

 ABINIT is a package whose main program allows one to find the total energy,
 charge density and electronic structure of systems made of electrons and
 nuclei (molecules and periodic solids) within Density Functional Theory (DFT),
 using pseudopotentials and a planewave basis.
 .
 ABINIT also includes options to optimize the geometry according to the DFT
 forces and stresses, or to perform molecular dynamics simulations using these
 forces, or to generate dynamical matrices, Born effective charges, and
 dielectric tensors. Excited states can be computed within the Time-Dependent
 Density Functional Theory (for molecules), or within Many-Body Perturbation
 Theory (the GW approximation). In addition to the main ABINIT code, different
 utility programs are provided.
 .
 This package contains the executables needed to perform calculations (however,
 pseudopotentials are not supplied). For a set of pseudopotentials, install
 the abinit-data package.

abinit-data: package for electronic structure calculations (Data files)

 ABINIT is a package whose main program allows one to find the total energy,
 charge density and electronic structure of systems made of electrons and
 nuclei (molecules and periodic solids) within Density Functional Theory (DFT),
 using pseudopotentials and a planewave basis.
 .
 ABINIT also includes options to optimize the geometry according to the DFT
 forces and stresses, or to perform molecular dynamics simulations using these
 forces, or to generate dynamical matrices, Born effective charges, and
 dielectric tensors. Excited states can be computed within the Time-Dependent
 Density Functional Theory (for molecules), or within Many-Body Perturbation
 Theory (the GW approximation). In addition to the main ABINIT code, different
 utility programs are provided.
 .
 This package contains a set of pseudopotentials and example inputs.

abinit-dbgsym: debug symbols for abinit
abinit-doc: package for electronic structure calculations (Documentation)

 ABINIT is a package whose main program allows one to find the total energy,
 charge density and electronic structure of systems made of electrons and
 nuclei (molecules and periodic solids) within Density Functional Theory (DFT),
 using pseudopotentials and a planewave basis.
 .
 ABINIT also includes options to optimize the geometry according to the DFT
 forces and stresses, or to perform molecular dynamics simulations using these
 forces, or to generate dynamical matrices, Born effective charges, and
 dielectric tensors. Excited states can be computed within the Time-Dependent
 Density Functional Theory (for molecules), or within Many-Body Perturbation
 Theory (the GW approximation). In addition to the main ABINIT code, different
 utility programs are provided.
 .
 This package contains the documentation and tutorials.