bagel 1.2.2-3 source package in Ubuntu
Changelog
bagel (1.2.2-3) unstable; urgency=medium
* debian/watch: Updated.
* debian/control (Build-Depends): Removed libboost-python-dev and
python3-dev, added python3-minimal.
* debian/patches/fix_gcc_11_build_failure.patch: New patch, fixes build
failure with G++-11. Taken from upstream commit 9ba401b2 (Closes: #983979).
-- Michael Banck <email address hidden> Tue, 18 Jan 2022 00:08:22 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- alpha amd64 arm64 ia64 kfreebsd-amd64 mips64el ppc64 ppc64el riscv64 s390x sparc64
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| bagel_1.2.2-3.dsc | 2.2 KiB | 3de25649d2c62b643370d245629809ab7b6d1ac0fa3f2bdb08c82ec0a10d9d9a |
| bagel_1.2.2.orig.tar.gz | 39.6 MiB | b9ef9ad5ad9b836b5393badb5a3e5b162d6ff32da497f69d05ef9e4d091b558a |
| bagel_1.2.2-3.debian.tar.xz | 7.9 KiB | bbaf0d8b8aca15602cecc35224f8b47dc450b751fd964fce60c5c86c93d1bd6d |
Available diffs
No changes file available.
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
