psi4 1:1.2.1-1 source package in Ubuntu
Changelog
psi4 (1:1.2.1-1) unstable; urgency=medium
* New upstream release. New features include:
+ Density-Fitted (DF) CCSD(T) Gradients
+ Spin-Network-Scaled MP2 (SNS-MP2)
+ VV10 non-local dispersion
+ Hundreds of new DFT Functionals via LibXC
+ Dispersion Corrected Spin-Component Scaled Double Hybrid (DSD) Functionals
+ Second-Order SCF Convergence of Density Functional Theory
+ Coupled Perturbed Self-Consistent Field (HF and DFT)
+ Second-Order Electron Propagator Theory (EP2)
+ SAPT0 with S^Infinity Induction and Induction Exchange
+ Density-fitted Gradients for range-separated and CAM Functionals
* debian/patches/relax_dmrg_caspt2_test.patch: Removed, no longer needed.
* debian/patches/fix_manual_build.patch: Likewise.
* debian/patches/support-pybind11-2.2.patch: Likewise.
* debian/control (Build-Depends): Bump libchemps2-dev version to 1.8.5-1.
* debian/control (Build-Depends): Added libgg-dev and libxc-dev.
* debian/control (Description): Update capabilities.
* debian/patches/verbose_makefile.patch: Updated.
* debian/rules (override_dh_auto_configure): Set PYTHON_EXECUTABLE to
python3.
* debian/control (Build-Depends): Added python3-deepdiff.
* debian/patches/relax_external_cmake_requirements.patch: New patch, relaxes
the pybind11 cmake requirements.
* debian/patches/libxc_external.patch: New patch, alongs building with
external LibXC.
* debian/rules (override_dh_auto_test): No longer run chemps2 tests
explicitly, there are some included in quicktests now.
-- Michael Banck <email address hidden> Fri, 04 Jan 2019 10:44:11 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| psi4_1.2.1-1.dsc | 2.3 KiB | f6e1db690b2aff8504b5924dc0c86a24438d04906f5aa55fea0ebdd2d9da7de9 |
| psi4_1.2.1.orig.tar.gz | 39.5 MiB | fbde7ee67174f7ba7b7f6f4e8117ce8b80f5fd10414577f5b0fcdbaa6c8ba020 |
| psi4_1.2.1-1.debian.tar.xz | 11.8 KiB | 9419b74926fee7e7e2c2fa58e6a8f324b21a75a9f5c95dafa503b7d32f555c64 |
Available diffs
No changes file available.
Binary packages built by this source
- psi4: No summary available for psi4 in ubuntu disco.
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- psi4-data: No summary available for psi4-data in ubuntu disco.
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- psi4-dbgsym: No summary available for psi4-dbgsym in ubuntu disco.
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