Merge pull request #117 from usnistgov/develop

Update wt01 name.
usnistgov · Jun 22, 2023 · 272f6df · 272f6df
2 parents 4633450 + 5c7c938
commit 272f6df
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Showing 7 changed files with 8 additions and 4 deletions.
diff --git a/alignn/__init__.py b/alignn/__init__.py
@@ -1,2 +1,2 @@
 """Version number."""
-__version__ = "2023.05.31"
+__version__ = "2023.06.20"
diff --git a/alignn/config.py b/alignn/config.py
@@ -125,6 +125,7 @@
     "f_enp",
     "final_energy",
     "energy_per_atom",
+    "ead",
 ]
 
 
@@ -154,6 +155,9 @@ class TrainingConfig(BaseSettings):
         "hpov",
         "pdbbind",
         "pdbbind_core",
+        "tinnet_OH",
+        "tinnet_O",
+        "tinnet_N",
     ] = "dft_3d"
     target: TARGET_ENUM = "formation_energy_peratom"
     atom_features: Literal["basic", "atomic_number", "cfid", "cgcnn"] = "cgcnn"

diff --git a/alignn/ff/alignnff_wt0.1/__init__.py → alignn/ff/alignnff_wt01/__init__.py b/alignn/ff/alignnff_wt0.1/__init__.py → alignn/ff/alignnff_wt01/__init__.py
diff --git a/alignn/ff/alignnff_wt0.1/best_model.pt → alignn/ff/alignnff_wt01/best_model.pt b/alignn/ff/alignnff_wt0.1/best_model.pt → alignn/ff/alignnff_wt01/best_model.pt
diff --git a/alignn/ff/alignnff_wt0.1/config.json → alignn/ff/alignnff_wt01/config.json b/alignn/ff/alignnff_wt0.1/config.json → alignn/ff/alignnff_wt01/config.json
diff --git a/alignn/ff/ff.py b/alignn/ff/ff.py
@@ -81,7 +81,7 @@ def revised_path():
 def wt01_path():
     """Get defaukt model path."""
     dpath = os.path.abspath(
-        str(os.path.join(os.path.dirname(__file__), "alignnff_wt0.1"))
+        str(os.path.join(os.path.dirname(__file__), "alignnff_wt01"))
     )
     print("model_path", dpath)
     return dpath

diff --git a/setup.py b/setup.py
@@ -10,7 +10,7 @@
 
 setuptools.setup(
     name="alignn",
-    version="2023.05.31",
+    version="2023.06.20",
     author="Kamal Choudhary, Brian DeCost",
     author_email="kamal.choudhary@nist.gov",
     description="alignn",
@@ -36,7 +36,7 @@
     package_data={
         "alignn.ff.alignnff_wt10": ["best_model.pt", "config.json"],
         "alignn.ff.alignnff_wt1": ["best_model.pt", "config.json"],
-        "alignn.ff.alignnff_wt0.1": ["best_model.pt", "config.json"],
+        "alignn.ff.alignnff_wt01": ["best_model.pt", "config.json"],
         "alignn.ff.revised": ["best_model.pt", "config.json"],
     },
     scripts=[