diff --git a/CHANGELOG b/CHANGELOG index e69de29bb..9f966d4d3 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -0,0 +1,24 @@ +Vayesta 1.0.1 (19/10/2022) +========================== + + Additions + --------- + - Symmetry operations as contextmanager (see examples ewf/molecules/73 and ewf/molecules/74) + - Inversion and reflection symmetry + - Direct contraction of ERI blocks with 2-DM cumulant blocks for RCCSD, + without building complete cluster 2-DM cumulant. + - Support for two DMET-cluster projectors in MP2-BNO construction + - EwDMET (energy-weighted DMET) bath orbitals + - CISD initial guess for CCSD solver + + Fixes + ----- + - MPI SCF decorator for molecules with density-fitting + - Wrong shape bug in UMP2-BNO construction in large systems + - Wrong shape bug for rotational symmetry for basis sets with + multiple l>0 shells per PySCF bas index + +Vayesta 1.0.0 (12/10/2022) +========================== + + Initial release diff --git a/README.md b/README.md index 6dab1fdac..94eda9512 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,9 @@ Vayesta Vayesta is a Python package for performing correlated wave function-based quantum embedding in *ab initio* molecules and solids, as well as lattice models. -Installation and quickstart guides can be found in the [documentation](https://boothgroup.github.io/Vayesta/intro.html). +* [Documentation](https://boothgroup.github.io/Vayesta/intro.html) +* [Quickstart](https://boothgroup.github.io/Vayesta/quickstart/index.html) +* [Changelog](../master/CHANGELOG) Installation diff --git a/vayesta/__init__.py b/vayesta/__init__.py index c301a5a82..cadf6b6e9 100644 --- a/vayesta/__init__.py +++ b/vayesta/__init__.py @@ -9,7 +9,7 @@ from .mpi import init_mpi -__version__ = '1.0.0' +__version__ = '1.0.1' # Command line arguments args = cmdargs.parse_cmd_args()