From ac31e6e796c18070a239532a09ca9fc438866855 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 1 Apr 2022 17:32:00 -0400 Subject: [PATCH 1/2] add system names to model devi header Otherwise it's difficult to know what which system the model deviation belogs to when there are multiple systems. --- deepmd/infer/model_devi.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/deepmd/infer/model_devi.py b/deepmd/infer/model_devi.py index a859aadbc6..8d45e314bd 100644 --- a/deepmd/infer/model_devi.py +++ b/deepmd/infer/model_devi.py @@ -44,7 +44,7 @@ def calc_model_devi_v(vs: np.ndarray): avg_devi_v = np.linalg.norm(vs_devi, axis=-1) / 3 return max_devi_v, min_devi_v, avg_devi_v -def write_model_devi_out(devi: np.ndarray, fname: str): +def write_model_devi_out(devi: np.ndarray, fname: str, header: str=""): ''' Parameters ---------- @@ -52,9 +52,11 @@ def write_model_devi_out(devi: np.ndarray, fname: str): the first column is the steps index fname : str the file name to dump + header : str, default="" + the header to dump ''' assert devi.shape[1] == 7 - header = "%10s" % "step" + header = "%s: %10s" % (header, "step") for item in 'vf': header += "%19s%19s%19s" % (f"max_devi_{item}", f"min_devi_{item}", f"avg_devi_{item}") with open(fname, "ab") as fp: @@ -212,6 +214,6 @@ def make_model_devi( devis.append(devi) devis = np.vstack(devis) devis[:, 0] = np.arange(nframes_tot) * frequency - write_model_devi_out(devis, output) + write_model_devi_out(devis, output, header=system) devis_coll.append(devis) return devis_coll From e206e2bfa0218b3a9e3cfd3b88176d2cf95c2962 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 2 Apr 2022 00:57:28 -0400 Subject: [PATCH 2/2] add a line break after header --- deepmd/infer/model_devi.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/infer/model_devi.py b/deepmd/infer/model_devi.py index 8d45e314bd..46b22b326b 100644 --- a/deepmd/infer/model_devi.py +++ b/deepmd/infer/model_devi.py @@ -56,7 +56,7 @@ def write_model_devi_out(devi: np.ndarray, fname: str, header: str=""): the header to dump ''' assert devi.shape[1] == 7 - header = "%s: %10s" % (header, "step") + header = "%s\n%10s" % (header, "step") for item in 'vf': header += "%19s%19s%19s" % (f"max_devi_{item}", f"min_devi_{item}", f"avg_devi_{item}") with open(fname, "ab") as fp: