diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml index 6b8a1a40..d1133c43 100644 --- a/.github/workflows/publish.yml +++ b/.github/workflows/publish.yml @@ -7,7 +7,7 @@ jobs: release-pypi-x86-64: runs-on: ubuntu-latest env: - img: quay.io/pypa/manylinux2014_x86_64:2024-05-06-7d57077 + img: quay.io/pypa/manylinux2014_x86_64:latest steps: - uses: actions/checkout@v4 - name: Build wheels @@ -44,7 +44,7 @@ jobs: release-pypi-aarch64: runs-on: ubuntu-latest env: - img: quay.io/pypa/manylinux2014_aarch64:2023-03-12-25fd859 + img: quay.io/pypa/manylinux2014_aarch64:latest steps: - name: Checkout uses: actions/checkout@v4 diff --git a/CHANGELOG b/CHANGELOG new file mode 100644 index 00000000..4a624558 --- /dev/null +++ b/CHANGELOG @@ -0,0 +1,22 @@ +PySCF-Forge 1.0.1 (2024-10-31) +------------------------------ +* New features + - PySCF-TrexIO interface + + +PySCF-Forge 1.0.0 (2024-05-31) +------------------------------ +* PyPI wheels with initial features + - CMS-PDFT (Multiconfiguration Pair-Density Functional Theory) energy and analytical nuclear gradients + - LPDFT energy and analytical nuclear gradients + - MC-PDFT energy and analytical nuclear gradients + - MS-PDFT energy and analytical nuclear gradients + - XMS-PDFT method + - Non-adiabatic couplings between states using MS-PDFT method + - MCDCFT (Multiconfiguration Density-Coherence Functional Theory) method + - MCDCFT dipole moment + - MC-PDFT dipole moment and transition dipole moment + - MC-PDFT energy decomposition analysis + - 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 2cf4bae0..ad1ddfa6 100644 --- a/NOTICE +++ b/NOTICE @@ -6,3 +6,7 @@ Dayou Zhang (University of Minnesota) Aleksandr Lykhin (University of Chicago) Thais R Scott (University of Chicago) Matthew R Hennefarth (University of Chicago) +Linus Dittmer +Hao Li +Bhavnesh Jangid +Shirong Wang diff --git a/setup.py b/setup.py index db3d797e..a4c9c1fb 100755 --- a/setup.py +++ b/setup.py @@ -20,7 +20,7 @@ SO_EXTENSIONS = { } DEPENDENCIES = ['pyscf', 'numpy'] -VERSION = '1.0.0' +VERSION = '1.0.1' ####################################################################### # Unless not working, nothing below needs to be changed.