Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension


Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .github/workflows/test-feedstock-pkg-build.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -46,7 +46,7 @@ jobs:

# TODO just checkout the repo where we need it?
- name: Copy source code to recipe folder
run: cp -r src/openfe openfe-feedstock/recipe/openfe_source
run: cp -r openfe openfe-feedstock/recipe/openfe_source

- name: Modify feedstock to use local path
run: |
Expand Down
32 changes: 32 additions & 0 deletions docs/CHANGELOG.rst
Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,38 @@ Changelog

.. current developments




v1.9.0
====================

**Added:**

* The ``validate`` method for the RelativeHybridTopologyProtocol has been implemented.
This means that settings and system validation can mostly be done prior to Protocol execution by calling ``RelativeHybridTopologyProtocol.validate(stateA, stateB, mapping)`` (`PR 1740 <https://github.com/OpenFreeEnergy/openfe/pull/1740>`_).

* Added ``openfe test --download-only`` flag, which downloads all test data stored remotely to the local cache (`PR 1814 <https://github.com/OpenFreeEnergy/openfe/pull/1814>`_).

**Changed:**

* The absolute free energy protocols (AbsoluteBindingProtocol and AbsoluteSolvationProtocol) have been broken into multiple
protocol units, allowing for setup, run, and analysis to happen
separately in the future when relevant changes to protocol execution are
made (`PR 1776 <https://github.com/OpenFreeEnergy/openfe/pull/1776>`_).
* The relative free energy protocol (RelativeHybridTopologyProtocol) has been
broken into multiple protocol units, allowing for the setup, run, analysis to happen
separately (`PR 1773 <https://github.com/OpenFreeEnergy/openfe/pull/1773>`_).

**Fixed:**

* Fixed bug in ligand network visualization (such as with ``openfe view-ligand-network``) so that ligand names are no longer cut off by the plot border (`PR 1822 <https://github.com/OpenFreeEnergy/openfe/pull/1822>`_).
* Endstates in the RelativeHybridTopologyProtocol are now being created
in a manner that allows for isomorphic molecules that differ between
endstates to have different parameters (`PR 1772 <https://github.com/OpenFreeEnergy/openfe/pull/1772>`_).



v1.8.1
====================

Expand Down
23 changes: 0 additions & 23 deletions news/fix_image_crop.rst

This file was deleted.

25 changes: 0 additions & 25 deletions news/issue-1120.rst

This file was deleted.

26 changes: 0 additions & 26 deletions news/multi-unit-afe.rst

This file was deleted.

23 changes: 0 additions & 23 deletions news/test-download-all.rst

This file was deleted.

26 changes: 0 additions & 26 deletions news/validate-rfe.rst

This file was deleted.

Loading