PanDDA2 1.0.0: new module, uv venv from sha-pinned xchem/PanDDA2

Separate module from PanDDA (different library): self-contained python 3.9
venv (torch==1.13.1 caps at py3.10), torch from the pytorch CPU wheel index,
~1 GB of CNN scoring models pre-fetched at build time because the package dir
is read-only for users under /opt/psi. ccp4/9.0 runtime dep only, for
pandda.inspect / pandda.export.

Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_0152MuuYUaapP7CtxrDAfvBh

PanDDA2/files/config.yaml

@@ -0,0 +1,13 @@
+---
+format: 1
+PanDDA2:
+  defaults:
+    group: MX
+    overlay: base
+    relstage: unstable
+    # no urls/shasums — uv pip installs from a sha-pinned GitHub URL (see build)
+  versions:
+    1.0.0:
+      config:
+        relstage: unstable
+        runtime_deps: [ccp4/9.0]