Clear band structure data incrementally (#807)

* Clear bs data incrementally in get stage * Linting * Bump pmg analysis diffusion * FIx diffusion dep * Pin pymatgen in emmet-builders * Linting * Unpin pmg in builders * Bump pmg diffuson * Linting
materialsproject · Aug 16, 2023 · f75f0cd · f75f0cd
1 parent 518a78c
commit f75f0cd
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Showing 3 changed files with 6 additions and 2 deletions.
diff --git a/emmet-builders/emmet/builders/materials/electronic_structure.py b/emmet-builders/emmet/builders/materials/electronic_structure.py
@@ -460,6 +460,10 @@ def _update_materials_doc(self, mat_id):
                             except Exception:
                                 bs_type = None
 
+                        # Clear bs data
+                        bs = None
+                        bs_dict = None
+
                     is_hubbard = task_query["input"]["is_hubbard"]
                     lmaxmix = task_query["input"]["incar"].get(
                         "LMAXMIX", 2

diff --git a/emmet-builders/setup.py b/emmet-builders/setup.py
@@ -9,7 +9,7 @@
     author_email="[email protected]",
     url="https://github.com/materialsproject/emmet",
     packages=find_namespace_packages(include=["emmet.*"]),
-    install_requires=["emmet-core[all]", "maggma>=0.51.16", "matminer>=0.7.3",  "pymatgen<2023.8.10"],
+    install_requires=["emmet-core[all]", "maggma>=0.51.16", "matminer>=0.7.3"],
     extras_require={
         "test": [
             "pre-commit",

diff --git a/emmet-core/setup.py b/emmet-core/setup.py
@@ -28,7 +28,7 @@
         "all": [
             "seekpath>=2.0.1",
             "robocrys>=0.2.8",
-            "pymatgen-analysis-diffusion>=2022.1.15",
+            "pymatgen-analysis-diffusion>=2023.8.15",
             "pymatgen-analysis-alloys>=0.0.3",
         ],
         "test": [