From 6f23d175ad3d776cb9d0eebc306fa85ab8cf947f Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Sat, 28 May 2022 07:28:07 -0700 Subject: [PATCH] More refactoring. --- m3gnet/graph/_compute.py | 1 - m3gnet/layers/_atom_ref.py | 2 +- m3gnet/models/_m3gnet.py | 3 +-- m3gnet/type.py | 3 +-- m3gnet/utils/constants.py | 5 ----- 5 files changed, 3 insertions(+), 11 deletions(-) delete mode 100644 m3gnet/utils/constants.py diff --git a/m3gnet/graph/_compute.py b/m3gnet/graph/_compute.py index 59c6ccc..910db54 100644 --- a/m3gnet/graph/_compute.py +++ b/m3gnet/graph/_compute.py @@ -1,4 +1,3 @@ -# -*- coding: utf-8 -*- """ Computing various graph based operations """ diff --git a/m3gnet/layers/_atom_ref.py b/m3gnet/layers/_atom_ref.py index 01d7b06..87f26bd 100644 --- a/m3gnet/layers/_atom_ref.py +++ b/m3gnet/layers/_atom_ref.py @@ -1,7 +1,7 @@ """ atomic reference. Used for predicting extensive properties. """ -# -*- coding: utf-8 -*- + import logging from typing import List, Optional diff --git a/m3gnet/models/_m3gnet.py b/m3gnet/models/_m3gnet.py index f6ee0c6..91b1bfe 100644 --- a/m3gnet/models/_m3gnet.py +++ b/m3gnet/models/_m3gnet.py @@ -34,7 +34,6 @@ polynomial, ) from m3gnet.utils import register_plain -from m3gnet.utils.constants import MODEL_NAME from ._base import GraphModelMixin @@ -50,6 +49,7 @@ For example, MP-2021.2.8-EFS denotes a potential trained on Materials Project energies, forces and stresses as of 2021.2.8. """ +MODEL_NAME = "m3gnet" MODEL_PATHS = {"MP-2021.2.8-EFS": os.path.join(CWD, "..", "..", "pretrained", "MP-2021.2.8-EFS")} @@ -312,7 +312,6 @@ def save(self, dirname: str): fname = os.path.join(dirname, MODEL_NAME + ".json") with open(fname, "w") as f: json.dump(model_serialized, f) - return True @classmethod def from_dir(cls, dirname: str, custom_objects: Optional[dict] = None) -> "M3GNet": diff --git a/m3gnet/type.py b/m3gnet/type.py index 4eb1890..660cc37 100644 --- a/m3gnet/type.py +++ b/m3gnet/type.py @@ -1,5 +1,4 @@ -# -*- coding: utf-8 -*- -"""Define several typing for convenient use""" +"""Define several types for convenient use""" from typing import Any, Callable, List, Optional, Union diff --git a/m3gnet/utils/constants.py b/m3gnet/utils/constants.py deleted file mode 100644 index 301702a..0000000 --- a/m3gnet/utils/constants.py +++ /dev/null @@ -1,5 +0,0 @@ -""" -Constants in model saving -""" - -MODEL_NAME = "m3gnet"