From ec0efdfb21367f781fcb7740cea31f7c3b3cdc14 Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 23 Dec 2024 12:42:53 +0200 Subject: [PATCH] Fix CPU and memory configuration in crest_ts_conformer_search function --- arc/job/adapters/ts/heuristics.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/arc/job/adapters/ts/heuristics.py b/arc/job/adapters/ts/heuristics.py index b11d74e08c..e78c1f0be4 100644 --- a/arc/job/adapters/ts/heuristics.py +++ b/arc/job/adapters/ts/heuristics.py @@ -1146,10 +1146,10 @@ def crest_ts_conformer_search(xyz_guess: dict, a_atom: int, h_atom: int, b_atom: commands = [ f'{CREST_PATH}', - f' -T {SERVERS["local"].get("cpus", 8)}', 'coords.ref', '--cinp constraints.inp', - '--noreftopo' + '--noreftopo', + f' -T {SERVERS["local"].get("cpus", 8)}', ] command = ' '.join(commands) @@ -1176,6 +1176,7 @@ def crest_ts_conformer_search(xyz_guess: dict, a_atom: int, h_atom: int, b_atom: # Write the crest job crest_job = submit_scripts['local']['crest_job'] format_params = { + "path": path, "activation_line": activation_line, "commands": command, } @@ -1190,7 +1191,7 @@ def crest_ts_conformer_search(xyz_guess: dict, a_atom: int, h_atom: int, b_atom: "queue": "alon_q", "name": f"crest_{xyz_crest_int}", "cpus": SERVERS['local'].get('cpus', 8), - "memory": SERVERS['local'].get('memory', 32.0) * 1024, + "memory": SERVERS['local'].get('memory', 32.0) if SERVERS['local'].get('memory', 32.0) < 60.0 else 40.0, "activation_line": activation_line, "commands": command, }