Merge pull request #166 from usnistgov/develop

matplotlib agg fix.

alignn/__init__.py

@@ -1,3 +1,3 @@
 """Version number."""
 
-__version__ = "2024.8.27"
+__version__ = "2024.8.30"

alignn/ff/ff.py

@@ -54,9 +54,9 @@
     from gpaw import GPAW, PW
 except Exception:
     pass
-plt.switch_backend("agg")
+# plt.switch_backend("agg")
 
-# Cite: https://doi.org/10.1039/D2DD00096B
+# Reference: https://doi.org/10.1039/D2DD00096B
 
 
 def get_all_models():
@@ -126,8 +126,8 @@ def get_figshare_model_ff(
 
 def default_path():
     """Get default model path."""
-    dpath = get_figshare_model_ff(model_name="v8.29.2024_dft_3d")
-    # dpath = get_figshare_model_ff(model_name="v5.27.2024")
+    dpath = get_figshare_model_ff(model_name="v5.27.2024")
+    # dpath = get_figshare_model_ff(model_name="v8.29.2024_dft_3d")
     # dpath = get_figshare_model_ff(model_name="alignnff_wt10")
     # dpath = get_figshare_model_ff(model_name="alignnff_fmult")
     # print("model_path", dpath)

setup.py

@@ -10,12 +10,13 @@
 
 setuptools.setup(
     name="alignn",
-    version="2024.8.27",
+    version="2024.8.30",
     author="Kamal Choudhary, Brian DeCost",
     author_email="[email protected]",
     description="alignn",
     install_requires=[
-        "numpy>=1.19.5,<2.0.0",
+        "numpy>=1.19.5",
+        # "numpy>=1.19.5,<2.0.0",
         "scipy>=1.6.1",
         "jarvis-tools>=2021.07.19",
         "torch>=2.0.0",
@@ -34,9 +35,6 @@
         "pyparsing>=2.2.1,<3",
         "ase",
         "lmdb",
-        # "pytorch-ignite>=0.5.0.dev20221024",
-        # "accelerate>=0.20.3",
-        # "dgl-cu101>=0.6.0",
     ],
     scripts=[
         "alignn/pretrained.py",