fix requirement ,try mp and odbx

pedrobcst · Oct 18, 2024 · 6508ebb · 6508ebb
1 parent 53ed38b
commit 6508ebb
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Showing 3 changed files with 17 additions and 11 deletions.
diff --git a/Xerus/queriers/mp.py b/Xerus/queriers/mp.py
@@ -48,8 +48,12 @@ def make_cifs(data: pd.DataFrame, symprec: float = 1e-2, folder_path: os.PathLik
     if not os.path.isdir(folder_path):
         os.mkdir(folder_path)
     for mid, name, struc in zip(data['material_id'], data['formula_pretty'], data.structure):
-        writer = CifWriter(struc, symprec=symprec)
-        filename = folder_path + os.sep + name + "_" + "MP_" + mid + ".cif"
+        try:
+            writer = CifWriter(struc, symprec=symprec)
+            filename = folder_path + os.sep + name + "_" + "MP_" + mid + ".cif"
+        except:
+            print("Could not write {}".format(name))
+            continue
 
         if name != 'O2':
             writer.write_file(filename)

diff --git a/Xerus/queriers/multiquery.py b/Xerus/queriers/multiquery.py
@@ -137,14 +137,14 @@ def multiquery(element_list: List[str], name: str, resync:bool = False) -> None:
 
     odbx_misc_path = os.path.join(abs_path, f"{name}_{query_type}_odbx_misc")
     print(f"Querying odbx through OPTIMADE")
-    odbx_misc_optimade = OptimadeQuery(
-        base_url="https://optimade-misc.odbx.science/v1",
-        elements=element_list,
-        folder_path=Path(odbx_misc_path),
-        extra_filters={"_odbx_hull_distance": "<0.05"}
-    )
-    odbx_misc_optimade.query()
-    td.append(odbx_misc_path)
+    # odbx_misc_optimade = OptimadeQuery(
+    #     base_url="https://optimade-misc.odbx.science/v1",
+    #     elements=element_list,
+    #     folder_path=Path(odbx_misc_path),
+    #     extra_filters={"_odbx_hull_distance": "<0.05"}
+    # )
+    # odbx_misc_optimade.query()
+    # td.append(odbx_misc_path)
 
     test_folder = os.path.join(abs_path,f"{name}_{query_type}_cifs")
     movecifs(dump_folders=td, test_folder=test_folder)

diff --git a/requirements.txt b/requirements.txt
@@ -1,10 +1,11 @@
+alembic==1.7.5
 plotly>=5
 requests>=2.25.1
 h5py>=2.10.0
 matplotlib==3.3.4
 seaborn==0.11.2
 scipy==1.5.3
-numpy==1.20.1
+numpy==1.21.6
 pymongo<4
 optuna==2.4.0
 pytest>=6.2.1
@@ -14,3 +15,4 @@ optimade
 mp-api
 streamlit
 streamlit-aggrid
+# conda install conda-forge::libgfortran4