CREST-based TS conformer search adapter

Makefile

@@ -35,6 +35,7 @@ help:
 	@echo "  install-kinbot   Install KinBot"
 	@echo "  install-sella    Install Sella"
 	@echo "  install-xtb      Install xTB"
+	@echo "  install-crest    Install CREST"
 	@echo "  install-torchani Install TorchANI"
 	@echo "  install-uma      Install UMA (fairchem MLIP, gated model; users only, not CI)"
 	@echo "  install-ob       Install OpenBabel"
@@ -99,6 +100,9 @@ install-sella:
 install-xtb:
 	bash $(DEVTOOLS_DIR)/install_xtb.sh
 
+install-crest:
+	bash $(DEVTOOLS_DIR)/install_crest.sh
+
 install-torchani:
 	bash $(DEVTOOLS_DIR)/install_torchani.sh
 

arc/constants.pxd

@@ -1 +1 @@
-cdef double pi, Na, kB, R, h, hbar, c, e, m_e, m_p, m_n, amu, a0, bohr_to_angstrom, E_h, F, E_h_kJmol
+cdef double pi, Na, kB, R, h, hbar, c, e, m_e, m_p, m_n, amu, a0, E_h, F, E_h_kJmol, bohr_to_angstrom, angstrom_to_bohr

arc/constants.py

@@ -42,6 +42,7 @@
 #: The Bohr radius :math:`a_0` in :math:`\mathrm{m}`
 a0 = 5.2917721092e-11
 bohr_to_angstrom = a0 * 1e10
+angstrom_to_bohr = 1 / bohr_to_angstrom
 
 #: The atomic mass unit in :math:`\mathrm{kg}`
 amu = 1.660538921e-27
@@ -79,6 +80,7 @@
 #: Vacuum permittivity
 epsilon_0 = 8.8541878128
 
+
 # Cython does not automatically place module-level variables into the module
 # symbol table when in compiled mode, so we must do this manually so that we
 # can use the constants from both Cython and regular Python code
@@ -101,4 +103,5 @@
     'F': F,
     'epsilon_0': epsilon_0,
     'bohr_to_angstrom': bohr_to_angstrom,
+    'angstrom_to_bohr': angstrom_to_bohr,
 })

arc/job/adapter.py

@@ -113,6 +113,7 @@ class JobEnum(str, Enum):
     autotst = 'autotst'  # AutoTST, 10.1021/acs.jpca.7b07361, 10.26434/chemrxiv.13277870.v2
     gcn = 'gcn'  # Graph neural network for isomerization, https://doi.org/10.1021/acs.jpclett.0c00500
     heuristics = 'heuristics'  # ARC's heuristics
+    crest = 'crest'  # CREST conformer/TS search
     kinbot = 'kinbot'  # KinBot, 10.1016/j.cpc.2019.106947
     linear = 'linear'  # ARC's linear TS search
     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

arc/job/adapters/common.py

@@ -73,10 +73,10 @@
                              'R_Addition_MultipleBond': ['autotst', 'kinbot', 'goflow', 'rits', 'linear'],
                              'Retroene': ['kinbot', 'goflow', 'rits', 'linear'],
                              'Singlet_Carbene_Intra_Disproportionation': ['gcn', 'xtb_gsm', 'orca_neb', 'goflow', 'rits', 'linear'],
-                             'XY_Addition_MultipleBond': ['goflow', 'rits', 'linear'],
+                             'XY_Addition_MultipleBond': ['heuristics', 'crest', 'goflow', 'rits', 'linear'],
                              'XY_elimination_hydroxyl': ['goflow', 'rits', 'linear'],
-                             'carbonyl_based_hydrolysis': ['heuristics'],
-                             'ether_hydrolysis': ['heuristics'],
+                             'carbonyl_based_hydrolysis': ['heuristics', 'crest'],
+                             'ether_hydrolysis': ['heuristics', 'crest'],
                              'halocarbene_recombination': ['goflow', 'rits', 'linear'],
                              'halocarbene_recombination_double': ['goflow', 'rits', 'linear'],
                              'intra_H_migration': ['autotst', 'gcn', 'kinbot', 'xtb_gsm', 'orca_neb', 'goflow', 'rits', 'linear'],
@@ -88,7 +88,7 @@
                              'intra_substitutionS_cyclization': ['goflow', 'rits', 'linear'],
                              'intra_substitutionS_isomerization': ['gcn', 'xtb_gsm', 'orca_neb', 'goflow', 'rits', 'linear'],
                              'lone_electron_pair_bond': ['goflow', 'rits', 'linear'],
-                             'nitrile_hydrolysis': ['heuristics']
+                             'nitrile_hydrolysis': ['heuristics', 'crest']
                              }
 
 all_families_ts_adapters = []

arc/job/adapters/ts/__init__.py

@@ -1,9 +1,11 @@
 import arc.job.adapters.ts.autotst_ts
+import arc.job.adapters.ts.crest
 import arc.job.adapters.ts.gcn_ts
 import arc.job.adapters.ts.goflow_ts
 import arc.job.adapters.ts.heuristics
 import arc.job.adapters.ts.kinbot_ts
 import arc.job.adapters.ts.linear
 import arc.job.adapters.ts.orca_neb
 import arc.job.adapters.ts.rits_ts
+import arc.job.adapters.ts.seed_hub
 import arc.job.adapters.ts.xtb_gsm