openmolcas 21.10-1ubuntu1 source package in Ubuntu
Changelog
openmolcas (21.10-1ubuntu1) jammy; urgency=low
* Merge from Debian unstable. Remaining changes:
- debian/tests/testsuite.sh: make the testsuite resilient in the face of
parent directory not being writable.
openmolcas (21.10-1) unstable; urgency=medium
* New upstream release.
* debian/patches/mkl_library_dir.patch: Refreshed.
* debian/patches/pymolcas_default_directories.patch: Likewise.
* debian/patches/install_locations.patch: Likewise.
* debian/patches/openblas_hardcode_includedir.patch: Likewise.
* debian/patches/linux_platform_support.patch: Likewise.
* debian/patches/verify_default_directories.patch: Rewritten.
* debian/openmolcas.install: Remove .plx files, they are no longer present.
* debian/rules (override_dh_auto_build): Target removed, no longer needed.
* debian/rules (override_dh_auto_install): No longer install pymolcas_, file
no longer exists.
-- Steve Langasek <email address hidden> Mon, 03 Jan 2022 16:37:44 -0800
Upload details
- Uploaded by:
- Steve Langasek
- Uploaded to:
- Jammy
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Jammy | release | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| openmolcas_21.10.orig.tar.gz | 36.8 MiB | 46f30c47a9f30e030cf1a4ac8b73964da81657ea9093654da057a21c7fac63f3 |
| openmolcas_21.10-1ubuntu1.debian.tar.xz | 26.7 KiB | 8c03c55bf922f31d9226dda6726fcea7c26ebdfae460553c641d6eaa824424e5 |
| openmolcas_21.10-1ubuntu1.dsc | 2.3 KiB | cd91b40f9d47cdec37a8f714de4e14d34da58d830af78e750adce1921b4403d5 |
Available diffs
- diff from 20.10-2ubuntu1 to 21.10-1ubuntu1 (24.6 MiB)
Binary packages built by this source
- openmolcas: Quantum chemistry software package
The key feature of OpenMolcas is the multiconfigurat
ional approach to the
electronic structure.
.
It can compute energies, gradients and hessians for the following methods:
* Hartree-Fock SCF (HF)
* Complete active space SCF (CASSCF)
.
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 and restricted active space SCF (CASSCF/RASSCF)
.
Additionally, it can compute energies for the following methods:
* Closed shell Moeller-Plesset perturbation theory (MP2)
* Complete active space second order perturbation theory (CASPT2)
* Coupled-cluster singles doubles (CCSD), optionally wihth
Cholesky-Decomposition (CD)/Resolution -of-the Identity (RI)
* CD/RI Coupled-cluster singles doubles with perturbative
triples (CCSD(T))
* Density Matrix Renormalization Group SCF (DMRG-SCF)
- openmolcas-data: Quantum chemistry software package (data files)
The key feature of OpenMolcas is the multiconfigurat
ional approach to the
electronic structure.
.
This package contains data files.
- openmolcas-dbgsym: debug symbols for openmolcas
