Merge pull request #149 from usnistgov/develop

Develop

alignn/__init__.py

@@ -1,3 +1,3 @@
 """Version number."""
 
-__version__ = "2024.3.24"
+__version__ = "2024.4.10"

alignn/graphs.py

@@ -364,7 +364,8 @@ def atom_dgl_multigraph(
         max_attempts=3,
         id: Optional[str] = None,
         compute_line_graph: bool = True,
-        use_canonize: bool = False,
+        use_canonize: bool = True,
+        # use_canonize: bool = False,
         use_lattice_prop: bool = False,
         cutoff_extra=3.5,
     ):

alignn/pretrained.py

@@ -12,14 +12,14 @@
 import torch
 import sys
 import json
-
-# from jarvis.db.jsonutils import loadjson
 import argparse
 from jarvis.core.atoms import Atoms
-from jarvis.core.graphs import Graph
+from alignn.graphs import Graph
 from jarvis.db.jsonutils import dumpjson
 import pandas as pd
 
+# from jarvis.core.graphs import Graph
+
 tqdm.pandas()
 
 """
@@ -65,6 +65,18 @@
         "https://figshare.com/ndownloader/files/31458712",
         1,
     ],
+    "intermat_cbm": [
+        "https://figshare.com/ndownloader/files/45392908",
+        1,
+    ],
+    "intermat_vbm": [
+        "https://figshare.com/ndownloader/files/45392914",
+        1,
+    ],
+    "intermat_phi": [
+        "https://figshare.com/ndownloader/files/45392911",
+        1,
+    ],
     "jv_magmom_oszicar_alignn": [
         "https://figshare.com/ndownloader/files/31458685",
         1,
@@ -257,6 +269,9 @@ def get_figshare_model(model_name="jv_formation_energy_peratom_alignn"):
             chks.append(i)
         if "config.json" in i:
             cfg = i
+        if "best_model.pt" in i:
+            tmp = i
+            chks.append(i)
 
     print("Using chk file", tmp, "from ", chks)
     print("Path", os.path.abspath(path))

setup.py

@@ -10,7 +10,7 @@
 
 setuptools.setup(
     name="alignn",
-    version="2024.3.24",
+    version="2024.4.10",
     author="Kamal Choudhary, Brian DeCost",
     author_email="[email protected]",
     description="alignn",