From 5e117926b73d3be92f253a6f181e6a7b6086a2c0 Mon Sep 17 00:00:00 2001
From: knc6 <writetokamal.1989@gmail.com>
Date: Sat, 7 Sep 2024 16:15:55 -0400
Subject: [PATCH 1/2] matplotlib agg fix.

---
 alignn/__init__.py |  2 +-
 alignn/ff/ff.py    |  8 ++++----
 setup.py           | 43 ++++++++++++++++++++-----------------------
 3 files changed, 25 insertions(+), 28 deletions(-)

diff --git a/alignn/__init__.py b/alignn/__init__.py
index 7d8d745..7e471e3 100644
--- a/alignn/__init__.py
+++ b/alignn/__init__.py
@@ -1,3 +1,3 @@
 """Version number."""
 
-__version__ = "2024.8.27"
+__version__ = "2024.8.30"
diff --git a/alignn/ff/ff.py b/alignn/ff/ff.py
index 8fc3571..aa07b0f 100644
--- a/alignn/ff/ff.py
+++ b/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)
diff --git a/setup.py b/setup.py
index 8da80fa..f469900 100644
--- a/setup.py
+++ b/setup.py
@@ -10,33 +10,30 @@
 
 setuptools.setup(
     name="alignn",
-    version="2024.8.27",
+    version="2024.8.30",
     author="Kamal Choudhary, Brian DeCost",
     author_email="kamal.choudhary@nist.gov",
     description="alignn",
     install_requires=[
-        "numpy>=1.19.5,<2.0.0",
-        "scipy>=1.6.1",
-        "jarvis-tools>=2021.07.19",
-        "torch>=2.0.0",
-        "mpmath<=1.3.0",
-        "dgl>=0.6.0",
-        "spglib>=2.0.2",
-        "scikit-learn>=0.22.2",
-        "matplotlib>=3.4.1",
-        "tqdm>=4.60.0",
-        "pandas>=1.2.3",
-        "pydantic>=1.8.1",
-        "pydantic-settings",
-        "flake8>=3.9.1",
-        "pycodestyle>=2.7.0",
-        "pydocstyle>=6.0.0",
-        "pyparsing>=2.2.1,<3",
-        "ase",
-        "lmdb",
-        # "pytorch-ignite>=0.5.0.dev20221024",
-        # "accelerate>=0.20.3",
-        # "dgl-cu101>=0.6.0",
+        # "numpy>=1.19.5,<2.0.0",
+        # "scipy>=1.6.1",
+        # "jarvis-tools>=2021.07.19",
+        # "torch>=2.0.0",
+        # "mpmath<=1.3.0",
+        # "dgl>=0.6.0",
+        # "spglib>=2.0.2",
+        # "scikit-learn>=0.22.2",
+        # "matplotlib>=3.4.1",
+        # "tqdm>=4.60.0",
+        # "pandas>=1.2.3",
+        # "pydantic>=1.8.1",
+        # "pydantic-settings",
+        # "flake8>=3.9.1",
+        # "pycodestyle>=2.7.0",
+        # "pydocstyle>=6.0.0",
+        # "pyparsing>=2.2.1,<3",
+        # "ase",
+        # "lmdb",
     ],
     scripts=[
         "alignn/pretrained.py",

From f3a3779c26a97eedd586b4bd56ce4be4a4fd939d Mon Sep 17 00:00:00 2001
From: knc6 <writetokamal.1989@gmail.com>
Date: Sat, 7 Sep 2024 16:19:26 -0400
Subject: [PATCH 2/2] matplotlib agg fix.

---
 setup.py | 37 +++++++++++++++++++------------------
 1 file changed, 19 insertions(+), 18 deletions(-)

diff --git a/setup.py b/setup.py
index f469900..ebf95e9 100644
--- a/setup.py
+++ b/setup.py
@@ -15,25 +15,26 @@
     author_email="kamal.choudhary@nist.gov",
     description="alignn",
     install_requires=[
+        "numpy>=1.19.5",
         # "numpy>=1.19.5,<2.0.0",
-        # "scipy>=1.6.1",
-        # "jarvis-tools>=2021.07.19",
-        # "torch>=2.0.0",
-        # "mpmath<=1.3.0",
-        # "dgl>=0.6.0",
-        # "spglib>=2.0.2",
-        # "scikit-learn>=0.22.2",
-        # "matplotlib>=3.4.1",
-        # "tqdm>=4.60.0",
-        # "pandas>=1.2.3",
-        # "pydantic>=1.8.1",
-        # "pydantic-settings",
-        # "flake8>=3.9.1",
-        # "pycodestyle>=2.7.0",
-        # "pydocstyle>=6.0.0",
-        # "pyparsing>=2.2.1,<3",
-        # "ase",
-        # "lmdb",
+        "scipy>=1.6.1",
+        "jarvis-tools>=2021.07.19",
+        "torch>=2.0.0",
+        "mpmath<=1.3.0",
+        "dgl>=0.6.0",
+        "spglib>=2.0.2",
+        "scikit-learn>=0.22.2",
+        "matplotlib>=3.4.1",
+        "tqdm>=4.60.0",
+        "pandas>=1.2.3",
+        "pydantic>=1.8.1",
+        "pydantic-settings",
+        "flake8>=3.9.1",
+        "pycodestyle>=2.7.0",
+        "pydocstyle>=6.0.0",
+        "pyparsing>=2.2.1,<3",
+        "ase",
+        "lmdb",
     ],
     scripts=[
         "alignn/pretrained.py",