Replace py-rdl install script with danagroup conda package

Author: alongd

.github/workflows/gh-pages.yml

@@ -51,11 +51,6 @@ jobs:
         run: make compile -C ARC -j"$(nproc)"
         shell: micromamba-shell {0}
 
-      # ── Install pyrdl ──────────────────────
-      - name: Install pyrdl
-        run: make install-pyrdl -C ARC -j"$(nproc)"
-        shell: micromamba-shell {0}
-
       # ── minimal TeX for png‑math in Sphinx ──────────────────────
       - name: System TeX tools
         run: sudo apt-get update -y && sudo apt-get -y install texlive-latex-extra dvipng

Makefile

@@ -7,7 +7,7 @@
 DEVTOOLS_DIR := devtools
 
 .PHONY: all help clean test test-unittests test-functional test-all \
-        install-all install-ci install-pyrdl install-rmg install-rmgdb install-autotst install-gcn \
+        install-all install-ci install-rmg install-rmgdb install-autotst install-gcn \
         install-gcn-cpu install-kinbot install-sella install-xtb install-torchani install-ob \
         lite check-env compile
 
@@ -27,7 +27,6 @@ help:
 	@echo "Installation:"
 	@echo "  install          Install all external dependencies"
 	@echo "  install-ci       Install all external dependencies for CI (no clean)"
-	@echo "  install-pyrdl    Install PyRDL"
 	@echo "  install-rmg      Install RMG (default: packaged, override via RMG_ARGS=...)"
 	@echo "  install-rmgdb    Install RMG-database"
 	@echo "  install-autotst  Install AutoTST"
@@ -73,9 +72,6 @@ install-lite:
 	@echo "Installing ARC's lite version (no external dependencies)..."
 	bash $(DEVTOOLS_DIR)/install_all.sh --no-ext --rmg-rms
 
-install-pyrdl:
-	bash $(DEVTOOLS_DIR)/install_pyrdl.sh
-
 install-rmg:
 	bash $(DEVTOOLS_DIR)/install_rmg.sh $(RMG_ARGS)
 

devtools/install_all.sh

@@ -71,12 +71,7 @@ pushd . >/dev/null
 echo "=== Installing RMG ==="
 run_devtool install_rmg.sh "${RMG_ARGS[@]}"
 
-
- # 2) PyRDL
- echo "=== Installing PyRDL ==="
- bash devtools/install_pyrdl.sh
-
-# 3) ARC itself (skip env creation in CI or if user requests it)
+# 2) ARC itself (skip env creation in CI or if user requests it)
 if [[ "${CI:-false}" != "true" && "${SKIP_ARC:-false}" != "true" ]]; then
     if [[ $SKIP_CLEAN == false ]]; then
         echo "=== Cleaning up old ARC build artifacts ==="

devtools/install_pyrdl.sh

@@ -33,6 +33,7 @@ dependencies:
   - conda-forge::matplotlib
   - conda-forge::networkx
   - danagroup::openbabel >=3
+  - danagroup::py-rdl
   - conda-forge::pandas
   - conda-forge::paramiko >=2.6.0
   - conda-forge::py3dmol >=0.8.0