Add GoFlow and RitS TS search adapters

.github/workflows/ci.yml

@@ -79,6 +79,44 @@ jobs:
           CONDA_ALWAYS_YES: "true"
         run: make install-ci
 
+      - name: Restore GoFlow cache (clone + goflow_env + checkpoint)
+        id: goflow-cache
+        uses: actions/cache@v4
+        with:
+          path: |
+            ${{ github.workspace }}/goflow_lean
+            ~/micromamba/envs/goflow_env
+          key: goflow-cpu-${{ runner.os }}-${{ hashFiles('ARC/devtools/install_goflow.sh') }}
+
+      - name: Install GoFlow (CPU)
+        shell: micromamba-shell {0}
+        working-directory: ${{ github.workspace }}
+        run: |
+          if [[ -d goflow_lean/.git ]]; then
+            bash ARC/devtools/install_goflow.sh --cpu --path "$PWD/goflow_lean"
+          else
+            bash ARC/devtools/install_goflow.sh --cpu
+          fi
+
+      - name: Restore RitS cache (clone + rits_env + checkpoint)
+        id: rits-cache
+        uses: actions/cache@v4
+        with:
+          path: |
+            ${{ github.workspace }}/RitS
+            ~/micromamba/envs/rits_env
+          key: rits-cpu-${{ runner.os }}-${{ hashFiles('ARC/devtools/install_rits.sh') }}
+
+      - name: Install RitS (CPU)
+        shell: micromamba-shell {0}
+        working-directory: ${{ github.workspace }}
+        run: |
+          if [[ -d RitS/.git ]]; then
+            bash ARC/devtools/install_rits.sh --cpu --path "$PWD/RitS"
+          else
+            bash ARC/devtools/install_rits.sh --cpu
+          fi
+
       - name: Set TS-GCN and AutoTST in PYTHONPATH
         shell: micromamba-shell {0}
         working-directory: ARC
@@ -100,6 +138,8 @@ jobs:
           ARC_COVERAGE: 1
           CYTHON_TRACE: 1
           COVERAGE_CORE: ctrace
+          ARC_GOFLOW_CKPT: ${{ github.workspace }}/goflow_lean/data/RDB7/epoch_316.ckpt
+          ARC_RITS_CKPT: ${{ github.workspace }}/RitS/data/rits.ckpt
         run: |
           echo "Running Unit Tests..."
           export PYTHONPATH="${{ github.workspace }}/AutoTST:${{ github.workspace }}/KinBot:$PYTHONPATH"

Makefile

@@ -9,7 +9,7 @@ DEVTOOLS_DIR := devtools
 .PHONY: all help clean test test-unittests test-functional test-all \
         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
+        install-goflow install-rits lite check-env compile
 
 
 # Default target
@@ -37,6 +37,8 @@ help:
 	@echo "  install-xtb      Install xTB"
 	@echo "  install-torchani Install TorchANI"
 	@echo "  install-ob       Install OpenBabel"
+	@echo "  install-goflow   Install GoFlow (TS guesser, ~2-3 GB env; downloads pretrained ckpt from Zenodo, SHA-256-verified)"
+	@echo "  install-rits     Install RitS (TS guesser, ~3 GB env; downloads pretrained ckpt from Zenodo, SHA-256-verified)"
 	@echo ""
 	@echo "Maintenance:"
 	@echo "  lite             Run lite installation (no tests)"
@@ -65,8 +67,8 @@ install:
 	bash $(DEVTOOLS_DIR)/install_all.sh --rmg-rms
 
 install-ci:
-	@echo "Installing all external ARC dependencies for CI (no clean)..."
-	bash $(DEVTOOLS_DIR)/install_all.sh --no-clean
+	@echo "Installing all external ARC dependencies for CI (no clean, no GoFlow, no RitS — each runs in its own CI lane)..."
+	bash $(DEVTOOLS_DIR)/install_all.sh --no-clean --no-goflow --no-rits
 
 install-lite:
 	@echo "Installing ARC's lite version (no external dependencies)..."
@@ -102,6 +104,12 @@ install-torchani:
 install-ob:
 	bash $(DEVTOOLS_DIR)/install_ob.sh
 
+install-goflow:
+	bash $(DEVTOOLS_DIR)/install_goflow.sh
+
+install-rits:
+	bash $(DEVTOOLS_DIR)/install_rits.sh
+
 lite:
 	bash $(DEVTOOLS_DIR)/lite.sh
 

arc/common.py

@@ -140,7 +140,7 @@ def check_ess_settings(ess_settings: dict | None = None) -> dict:
                                 f'strings. Got: {server_list} which is a {type(server_list)}')
     # run checks:
     for ess, server_list in settings_dict.items():
-        if ess.lower() not in supported_ess + ['gcn', 'heuristics', 'autotst', 'kinbot', 'xtb_gsm', 'orca_neb']:
+        if ess.lower() not in supported_ess + ['gcn', 'goflow', 'heuristics', 'autotst', 'kinbot', 'rits', 'xtb_gsm', 'orca_neb']:
             raise SettingsError(f'Recognized ESS software are {supported_ess}. Got: {ess}')
         for server in server_list:
             if not isinstance(server, bool) and server.lower() not in [s.lower() for s in servers.keys()]:

arc/job/adapter.py

@@ -97,6 +97,8 @@ class JobEnum(str, Enum):
     heuristics = 'heuristics'  # ARC's heuristics
     kinbot = 'kinbot'  # KinBot, 10.1016/j.cpc.2019.106947
     gcn = 'gcn'  # Graph neural network for isomerization, https://doi.org/10.1021/acs.jpclett.0c00500
+    goflow = 'goflow'  # GoFlow, flow-matching E(3)-equivariant TS generator (Galustian et al., Digital Discovery 2025, 10.1039/D5DD00283D); https://github.com/heid-lab/goflow_lean
+    rits = 'rits'  # Right into the Saddle, flow-matching TS generator, https://github.com/isayevlab/RitS, 10.26434/chemrxiv.15001681/v1
     user = 'user'  # user guesses
     xtb_gsm = 'xtb_gsm'   # Double ended growing string method (DE-GSM), [10.1021/ct400319w, 10.1063/1.4804162] via xTB
     orca_neb = 'orca_neb'

arc/job/adapters/common.py

@@ -74,11 +74,12 @@
                              'Singlet_Carbene_Intra_Disproportionation': ['gcn', 'xtb_gsm', 'orca_neb'],
                              }
 
-all_families_ts_adapters = []
+all_families_ts_adapters = ['goflow', 'rits']
 adapters_that_do_not_require_a_level_arg = ['xtb', 'torchani']
 
 # Default is "queue", "pipe" will be called whenever needed. So just list 'incore'.
-default_incore_adapters = ['autotst', 'crest', 'gcn', 'heuristics', 'kinbot', 'openbabel', 'torchani', 'psi4', 'xtb', 'xtb_gsm']
+default_incore_adapters = ['autotst', 'crest', 'gcn', 'goflow', 'heuristics', 'kinbot', 'openbabel', 'psi4',
+                           'rits', 'torchani', 'xtb', 'xtb_gsm']
 
 
 def _initialize_adapter(obj: JobAdapter,