Releases#
Start here: open the newest entry for the changes that affect inputs, outputs, installation, and restarts.
Starting with v0.2.0-rc.6, each release has one canonical Markdown file. The
same file is published in the hosted documentation and in the private and
public GitLab Releases pages.
Current release#
v0.3.2#
Shared YAML/Python reference preparation, exact selected-MO ranges and checkpoint-safe correlated-density handling. CIPSIXX v0.2.0 adds native bounded selection, unchanged-model reuse and streamed HDF5 export.
Previous releases#
v0.3.1#
Configurable FCI spin penalties for CASCI/CASSCF, inherited state-average defaults, per-block overrides and explicit opt-out.
v0.3.0#
RKS and active-space solvers, orbital histories, native magnetic response, selected DF factor streaming, and CIPSIXX v0.1.0.
v0.2.2#
Website and documentation patch: Mineral homepage, slide-out Roadmap, orbital-generation illustrations, Ce³⁺ quick start and expanded theory guidance.
v0.2.1#
Compact header navigation, Environment Setup under More, and shorter guide titles.
v0.2.0#
Run directories and logs, external PySCF examples, YAML SCF/AVAS settings, exact/DF integral export, larger orbital spaces and a Caspy reporting guide.
v0.2.0-rc.7#
No-sudo server setup, explicit Conda/Mamba/Micromamba paths, and one-prefix
installation of native libgrpp, libgrpppy, and pyscf2mppt.
v0.2.0-rc.6#
HEFFSO properties and spectrum reporting, traceable managed-run artifacts, external PySCF workflow documentation, and clean current-toolchain builds.
How to read these notes#
At a glance gives the shortest useful summary.
Action required lists changes that can affect an existing workflow.
Component versions identifies the bundled tools.
Known limitations separates current boundaries from supported behavior.