From 6302def48cfc9173afa7c8f7d7b35b8791d5f542 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Fri, 13 Feb 2026 16:54:42 -0800 Subject: [PATCH 1/3] Release 1.1.0 --- CHANGELOG | 23 +++++++++++++++++++++-- NOTICE | 12 ++++++++++++ setup.py | 2 +- 3 files changed, 34 insertions(+), 3 deletions(-) diff --git a/CHANGELOG b/CHANGELOG index b7dc85fc6..f0d434b68 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,4 +1,23 @@ -PySCF-Forge 1.0.3 (2024-01-20) +PySCF-Forge 1.1.0 (2026-02-20) +------------------------------ +* New features + - PBC with plane-wave basis functions + - TDDFT-ris (TDDFT with minimal auxiliary basis) + - FOMO-CASCI (Floating Occupation Molecular Orbital CASCI) and its nuclear gradients + - GHF based ppRPA and nuclear gradients + - LNO-CCSD for molecules and PBC systems + - MC-PDFT with translated meta-GGA functionals + - MC-PDFT meta-GGA nuclear gradients + - Hybrid MC-PDFT nuclear Gradients + - Spin-flip TDDFT nuclear gradients + - Spin-flip non-orthogonal configuration interaction + - CSF-based FCI solver + - Linear Nk OCCRI method + ISDF + - DSRG-MRPT2 + - Improved TREXIO interface, supporting two-electron integrals + + +PySCF-Forge 1.0.3 (2025-01-20) ------------------------------ * New features - MC23 functional for MCPDFT @@ -37,6 +56,6 @@ PySCF-Forge 1.0.0 (2024-05-31) - MC-PDFT and CMS-PDFT dipole moment - CMS-PDFT transition dipole moment - MC-PDFT energy decomposition analysis - - LRDF (Long-Range Density Fitting) for energy and analytical nuclear gradients and Hessian + - LRDF (Long-Range Density Fitting) for energy and analytical nuclear gradients and Hessian - Spin-flip TDA using multi-collinear functionals - M3SOSCF (Markovian Multiagent Monte-Carlo second order SCF) method diff --git a/NOTICE b/NOTICE index 8eef1cd1b..394396a74 100644 --- a/NOTICE +++ b/NOTICE @@ -15,3 +15,15 @@ Jiachen Li Jincheng Yu Peng Bao Seunghoon Lee (Seoul National University) +Shuhang Li +Dayou Zhang +Mauger Nastasia +Kori Smyser +Helen Saejung Clifford +Kousuke Nakano +Xing Zhang +Ardavan Farahvash +Yu Jin +Junjie Yang +Hong-Zhou Ye +Arshad Mehmood diff --git a/setup.py b/setup.py index 61171548d..6ac11bd83 100755 --- a/setup.py +++ b/setup.py @@ -20,7 +20,7 @@ SO_EXTENSIONS = { } DEPENDENCIES = ['pyscf', 'numpy!=2.4.*'] -VERSION = '1.0.3' +VERSION = '1.1.0' ####################################################################### # Unless not working, nothing below needs to be changed. From 5068954bd93537bc78708a5999b464a38dc0535a Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Sun, 1 Mar 2026 15:44:58 -0800 Subject: [PATCH 2/3] Update CHANGELOG --- CHANGELOG | 1 - 1 file changed, 1 deletion(-) diff --git a/CHANGELOG b/CHANGELOG index f0d434b68..f1c6415ff 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -4,7 +4,6 @@ PySCF-Forge 1.1.0 (2026-02-20) - PBC with plane-wave basis functions - TDDFT-ris (TDDFT with minimal auxiliary basis) - FOMO-CASCI (Floating Occupation Molecular Orbital CASCI) and its nuclear gradients - - GHF based ppRPA and nuclear gradients - LNO-CCSD for molecules and PBC systems - MC-PDFT with translated meta-GGA functionals - MC-PDFT meta-GGA nuclear gradients From 1977ed68fbbba55985ac7c00cc09d7a89f4c692e Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Sat, 7 Mar 2026 09:51:32 -0800 Subject: [PATCH 3/3] Update changelog --- CHANGELOG | 3 --- 1 file changed, 3 deletions(-) diff --git a/CHANGELOG b/CHANGELOG index f1c6415ff..f340d643b 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -5,9 +5,6 @@ PySCF-Forge 1.1.0 (2026-02-20) - TDDFT-ris (TDDFT with minimal auxiliary basis) - FOMO-CASCI (Floating Occupation Molecular Orbital CASCI) and its nuclear gradients - LNO-CCSD for molecules and PBC systems - - MC-PDFT with translated meta-GGA functionals - - MC-PDFT meta-GGA nuclear gradients - - Hybrid MC-PDFT nuclear Gradients - Spin-flip TDDFT nuclear gradients - Spin-flip non-orthogonal configuration interaction - CSF-based FCI solver