From 58c76741261c000780c6de8bc6f869a288ce50ee Mon Sep 17 00:00:00 2001 From: shazj99 Date: Tue, 30 Nov 2021 13:30:07 +0800 Subject: [PATCH] init_bulk: skip relax if skip_relax is true (#594) Change-Id: I12cc467e5956a5deb29ac4bd43719db1c0ef8942 Co-authored-by: Zhengju Sha --- dpgen/data/gen.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py index 1cac205d0..842752b88 100644 --- a/dpgen/data/gen.py +++ b/dpgen/data/gen.py @@ -769,13 +769,14 @@ def gen_init_bulk(args) : dlog.info("Current stage is 1, relax") create_path(out_dir) shutil.copy2(args.PARAM, os.path.join(out_dir, 'param.json')) + skip_relax = jdata['skip_relax'] if from_poscar : make_super_cell_poscar(jdata) else : make_unit_cell(jdata) make_super_cell(jdata) place_element(jdata) - if args.MACHINE is not None: + if args.MACHINE is not None and not skip_relax: make_vasp_relax(jdata, mdata) run_vasp_relax(jdata, mdata) else: