diff --git a/alignn/__init__.py b/alignn/__init__.py index 2683b5a..83674b0 100644 --- a/alignn/__init__.py +++ b/alignn/__init__.py @@ -1,3 +1,3 @@ """Version number.""" -__version__ = "2024.3.24" +__version__ = "2024.4.10" diff --git a/alignn/graphs.py b/alignn/graphs.py index 25ca9aa..74a10b7 100644 --- a/alignn/graphs.py +++ b/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, ): diff --git a/alignn/pretrained.py b/alignn/pretrained.py index 87cae37..b5ddd9c 100644 --- a/alignn/pretrained.py +++ b/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)) diff --git a/setup.py b/setup.py index a6ca5f1..e075929 100644 --- a/setup.py +++ b/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="kamal.choudhary@nist.gov", description="alignn",