Release notes updates

CHANGELOG

@@ -1,3 +1,60 @@
+PySCF 2.1.0 (2021-11-01)
+------------------------
+* Added
+  - k-point symmetry for mean-field methods and MP2
+  - UCASSCF work with state_average
+  - make_rdm12s for MCSCF state_average
+  - Staggered mesh method for k-point restricted periodic MP2 energy
+  - PBC-X2C1E DFT methods in spin-orbital basis
+  - Adds make_rdm2 to RHF and UHF
+  - Auto-generate frozen-core orbitals
+  - Atomic chemical core configuration
+  - Various MGGA functionalities (Gradients, Hessian, TDDFT, etc.)
+  - Mcfun (multi-collinear functional) and relevant GKS, DKS, X2C-DFT, TDDFT methods for molecules
+  - Supports to aarch64 architecture
+  - Atomic spherically averaged DFT and add HFS ground-state configurations
+  - RPA, URPA
+  - UCCSD with density fitting
+  - X2C for GHF/GKS on spin-orbital basis (make identical to X2C-SCF with j-adapted basis)
+  - Gamma-point periodic EA/IP-ADC
+  - K-point periodic EA/IP-ADC
+  - CVS-IP-ADC
+* Improved
+  - DFT numerical integral module with better integral screening
+  - Aligns E(HF) of KRCCSD with other CCSD classes, and CISD, MP2 classes
+  - Adjustable screening value for eval_ao function
+  - MCSCF convergence for small systems
+  - Renormalized perturbative triples correction in CCSD
+  - Optimises UCCSD 1DM
+  - Linear dependency handled for IAOs
+  - vhf prescreeening efficiency
+  - Lattice sum ranges in PBC AO-value evaluation
+  - Various cutoffs in PBC integrals for exceptional cells
+  - Handles 1e system for KS methods
+  - Try to use original axes when creating Mole object if pointgroup is inputed
+  - More symmetry information of MCSCF active space dumped
+  - SA-CASSCF nuc grad API reform
+  - Upgrade cint library to v5
+  - Accelerating SGX module
+  - rsdf, gdf, aft, mdf, ft_ao, rsjk modules refactored and their performance are optimized
+  - The return status of HF statbility checks
+  - GDF 3-index integral tensor loader to support tensor sliced from disk
+* Fixed
+  - Dynamic level shift for UHF
+  - gamma-point TDDFT by adding response fn
+  - Initial guess issue for uhf custom Hamiltonian
+  - Projecting the dm to a larger basis set in PBC systems using from_chk() and init_guess
+  - Ensure deterministic result from pyscf.lib.einsum
+  - Symmetry detection bugs and C2v orientation for planar molecules
+  - State-average CASSCF 1RDM for orbital canonicalization
+  - wfnsym for state_average CASSCF
+  - Concatenating two Molecule objects with ecp
+  - cisd.tn_addrs_signs for impossible excitations
+  - KMP2 takes KHF with precomputed GDF integrals
+  - Huckel guess with mol.cart=True
+  - UCCSD 2RDM without frozen
+
+
 PySCF 2.0.0 (2021-11-01)
 ------------------------
 * Added

NOTICE

@@ -41,7 +41,7 @@ Jason Yu (Caltech)
 Shining Sun (Caltech)
 Alec White (Caltech)
 Bryan Lau (Columbia University)
-Matthew R. Hermes (University of Minnesota)
+Matthew R. Hermes (University of Chicago)
 Yang Gao (Caltech)
 Xiao Wang (CCQ)
 Henry Schurkus (Caltech)
@@ -75,6 +75,24 @@ Muhammad Firmansyah Kasim
 Simon Ewing
 Yixiao Chen
 Zhenyu Zhu
+Shirong Wang
+Xubo Wang
+Kyle Bystrom
+Minye Zhang
+Yusuke Kimura
+Unathi Koketso Skosana
+Matthew Hennefarth
+Will Wheeler
+Basil Ibrahim
+Junjie Yang
+Pablo del Mazo Sevillano
+Allan Chain
+Xin Xing
+Seunghoon Lee
+Chia-Nan Yeh
+Chun-Yu Chow
+odidev (from puresoftware)
+
 
 
 ---

README.md

@@ -7,27 +7,15 @@ Python-based Simulations of Chemistry Framework
 [![Build Status](https://github.com/pyscf/pyscf/workflows/CI/badge.svg)](https://github.com/pyscf/pyscf/actions?query=workflow%3ACI)
 [![codecov](https://codecov.io/gh/pyscf/pyscf/branch/master/graph/badge.svg)](https://codecov.io/gh/pyscf/pyscf)
 
-2021-11-01
+2022-09-01
 
-* [Stable release 2.0.0](https://github.com/pyscf/pyscf/releases/tag/v2.0.0)
+* [Stable release 2.1.0](https://github.com/pyscf/pyscf/releases/tag/v2.1.0)
 * [Changelog](../master/CHANGELOG)
 * [Documentation](http://www.pyscf.org)
 * [Installation](#installation)
 * [Features](../master/FEATURES)
 
 
-## Announcement
-
-### PySCF annual developer's meeting
-
-The PySCF meeting will take place July 28-29 2022 in Pasadena. Please see the following website for the schedule.
-https://sites.google.com/view/1stannualpyscfdevmtg/
-Although the meeting will be optimized for the in-person experience, there is a Zoom link available at the above website.
-
-best wishes,
-
-The PySCF board
-
 Installation
 ------------
 

pyscf/__init__.py

@@ -35,7 +35,7 @@
 
 '''
 
-__version__ = '2.0.1'
+__version__ = '2.1.0'
 
 import os
 import sys