Ubuntu
bagel package

bagel 1.2.2-3ubuntu1 source package in Ubuntu

Changelog

bagel (1.2.2-3ubuntu1) jammy; urgency=medium

  * d/p/skip-test_add_dmrg.patch: Add patch
    to skip ADD_DMRG test as it's meant to
    fail.

 -- Utkarsh Gupta <email address hidden>  Thu, 20 Jan 2022 18:50:33 +0530

Upload details

Uploaded by:
Utkarsh Gupta
Uploaded to:
Jammy
Original maintainer:
Ubuntu Developers
Architectures:
alpha amd64 arm64 ia64 kfreebsd-amd64 mips64el ppc64 ppc64el riscv64 s390x sparc64
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Lunar release universe misc
Jammy release universe misc

Downloads

File Size SHA-256 Checksum
bagel_1.2.2.orig.tar.gz 39.6 MiB b9ef9ad5ad9b836b5393badb5a3e5b162d6ff32da497f69d05ef9e4d091b558a
bagel_1.2.2-3ubuntu1.debian.tar.xz 8.3 KiB aae3c451c8f5377c9234ff67c31abedeea4bec6dc03e7e4cda0b61ba7a95ff33
bagel_1.2.2-3ubuntu1.dsc 2.3 KiB c8154791fbd87a8f5eef757ce2d598e90975b948b0dc806a14dff06d708efd62

View changes file

Binary packages built by this source

bagel: Computational Chemistry Package

 BAGEL (Brilliantly Advanced General Electronic-structure Library) is a
 computational chemistry package aimed at large-scale parallel
 computations. It specializes on highgly accurate methods and includes
 density-fitting and relativistic effects for most of the methods it
 implements.
 .
 It can compute energies and gradients for the following methods:
  * Hartree-Fock (HF)
  * Density-Functional Theory (DFT)
  * Second-order Moeller-Plesset perturbation theory (MP2)
  * Complete active space SCF (CASSCF)
  * Complete active space second order perturbation theory (CASPT2)
  * Extended multistate CASPT2 (XMS-CASPT2)
 .
 Additionally, it can compute energies for the following methods:
  * Configuration-interaction singles (CIS)
  * Full configuration-interaction (FCI)
  * Multi-state internally contracted multireference configuration-interaction
    (ic-MRCI)
  * N-electron valence-state second order perturbation theory (NEVPT2)
  * Active-space decomposition (ASD) for dimers and for multiple sites via
    density matrix renormalization group (ASD-DMRG)
 .
 BAGEL is able to optimize stationary geometries and conical intersections and
 to compute vibrational frequencies.
 .
 BAGEL does not include a disk interface, so computations need to fit in
 memory.

bagel-dbgsym: debug symbols for bagel