CADDForge Version Matrix¶
These docs describe the public sources in the new repositories. Assigned versions and Git tags below identify reviewed source revisions; package-index publication is recorded separately. Inherited baselines are the copied versions and current bundle pins. Pending entries still await new public release versions and tags.
| Distribution | Inherited baseline | New public version | Public commit / tag | Package-index publication |
|---|---|---|---|---|
caddforge-core |
0.21.0 |
0.22.0 |
d7c5f210fea8 / v0.22.0 |
Published on PyPI |
caddforge-datascience |
0.4.0 |
0.5.0 |
403c1af1e466 / v0.5.0 |
Published on PyPI |
caddforge-descriptors |
0.10.1 |
0.11.0 |
728f9e9fddd0 / v0.11.0 |
Published on PyPI |
caddforge-docking |
0.6.1 |
0.7.0 |
2410dbc387f5 / v0.7.0 |
Published on PyPI |
caddforge-fep |
0.6.0 |
0.7.0 |
d44dcf342b6f / v0.7.0 |
Published on PyPI |
caddforge-gui |
0.5.0 |
0.6.0 |
c73c1155ef4a / v0.6.0 |
Published on PyPI |
caddforge-md |
0.12.1 |
0.13.0 |
8668328affe3 / v0.13.0 |
Not yet on PyPI |
caddforge-ml |
0.3.0 |
0.4.0 |
132459f04fdf / v0.4.0 |
Published on PyPI |
caddforge-qm |
0.2.1 |
0.3.0 |
fb24d32fc966 / v0.3.0 |
Published on PyPI |
caddforge |
0.22.1 |
Pending | Pending | Pending |
caddforge-docs |
0.2.1 |
0.3.0 |
v0.3.0 |
Publication pending |
Publication status was checked on 2026-10-15. All nine public component
source tags exist. Eight corresponding versions are published on PyPI; MD
0.13.0 is tagged and awaiting publication. Documentation 0.3.0 is tagged
v0.3.0 and awaits publication. The updated bundle still needs its new release
version and tag. A later release may change this package-index status.
The public snapshot removes ESOL from descriptors and Glide / Glide WS from
docking, including their Python exports and GUI integrations. Those interfaces
are not available in this source tree. The copied MD fixes and encoded PheSA
reference support remain present. All migrated plugins require
caddforge-core>=0.21.0.
The bundle's current dependency pins are the baselines above. Its default
installation includes the built documentation viewer without documentation
authoring or test extras. The bundle must be updated to the new public component versions and
validated with caddforge-docs==0.3.0 before release. Installing the inherited
versions does not install these source changes.
Continue each package's existing version sequence and choose unused versions
after checking existing artifacts. The bundle's 0.x series remains initial
development; 1.0.0 is reserved for a future stable public API commitment.
Bundle and component versions evolve independently.
PyOCL runtime dependency¶
The edited QM, descriptors, and docking sources require the public
pyocl-idor distribution, version 0.8.3
or newer. The Python import package remains pyocl. Java 21 or newer is required.
This dependency change is not present in the inherited CADDForge releases above;
include it in the new component releases and then update the bundle pins.
Maintained third-party distributions¶
The third-party/ source workspace maintains these independent redistributions
of the exact upstream revisions currently required by QM and docking. Both
initial releases are tagged and published on PyPI. Their repositories include
GitHub release workflows.
| Distribution | Released version | Upstream source | Maintained release / commit |
|---|---|---|---|
caddforge-opencosmors |
0.0.1 |
openCOSMO-RS_py commit 64e42bbfa1d9eda93714d7a346d5cbfdeb8dc5d1 (upstream metadata 0.0.1) |
v0.0.1, d582e7b0a1cf |
caddforge-unidock-tools |
1.1.3 |
Uni-Dock tag 1.1.3, commit caf3161b28f7ceb5aa3b13bc98a505cb76a39db3, subdirectory unidock_tools (upstream Python metadata 0.0.1) |
v1.1.3, 449555ac267d |
These distributions retain the upstream Python code, parameter data, import
names, and unidocktools CLI. Uni-Dock Tools includes a rebuilt
4.2.9+caddforge.1 AutoGrid executable with complete GPL-licensed source, a
legacy compatibility patch, and an offline build helper in both artifacts. Its
wheel targets manylinux_2_28_x86_64 (Linux x86-64, glibc 2.28 or newer).
The matching GCC OpenMP runtime is linked statically with its Runtime Library
Exception and complete notices, so no separate libgomp installation is needed.
The original executable with unverified corresponding source is excluded. See Third-party Notices
for the licence split and source-distribution requirements.
Both distributions were installed together from public PyPI in a fresh Python 3.12 Linux x86-64 environment. Dependency consistency, imports, command help, the bundled AutoGrid executable and source hashes, and a water/ethanol COSMO-RS numerical regression passed. This validates these dependency releases, not a complete public CADDForge bundle installation.
The edited QM and docking sources now require caddforge-opencosmors==0.0.1
and caddforge-unidock-tools==1.1.3, respectively. These named requirements
replace the previous pinned Git dependencies. Release the affected
components, then update and test the bundle pins; the inherited component
versions above do not contain this dependency change.
Maintenance rule¶
When the reviewed sources are committed and tagged, replace the pending entries with the actual public versions, commits, and tags, and record publication status separately. Update bundle pins, installation examples, plugin callouts, and release notes in the same release work. Do not recreate historical tags on new initial commits or label inherited baselines as releases of this snapshot.
Local validation may use temporary VCS version overrides at the inherited baselines. Such overrides do not assign release versions; never publish those validation artifacts.