From cc19ffaafef8391196a108aaf1baeb92e6ed9ff3 Mon Sep 17 00:00:00 2001 From: Thang Nguyen <46436648+thangckt@users.noreply.github.com> Date: Fri, 10 May 2024 09:56:18 +0900 Subject: [PATCH] Update run.py --- dpgen/generator/run.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py index 605ecc933..6469ae5f2 100644 --- a/dpgen/generator/run.py +++ b/dpgen/generator/run.py @@ -750,9 +750,7 @@ def run_train(iter_index, jdata, mdata): train_command = mdata.get("train_command", "dp").strip() # assert train_command == "dp", "The 'train_command' should be 'dp'" # the tests should be updated to run this command - if suffix == ".pb": - train_command += " --tf" - elif suffix == ".pth": + if suffix == ".pth": train_command += " --pt" train_resources = mdata["train_resources"] @@ -2220,7 +2218,7 @@ def _read_model_devi_file( assert all( model_devi_content.shape[0] == model_devi_contents[0].shape[0] for model_devi_content in model_devi_contents - ), "Not all beads generated the same number of lines in the model_devi$\{ibead\}.out file. Check your pimd task carefully." + ), r"Not all beads generated the same number of lines in the model_devi${ibead}.out file. Check your pimd task carefully." last_step = model_devi_contents[0][-1, 0] for ibead in range(1, num_beads): model_devi_contents[ibead][:, 0] = model_devi_contents[ibead][