emmet-builders 0.51.6__py3-none-any.whl → 0.51.8__py3-none-any.whl

emmet/builders/abinit/sound_velocity.py

@@ -1,5 +1,7 @@
 import tempfile
 import traceback
+from math import ceil
+from maggma.utils import grouper
 from typing import Optional, Dict, List, Iterator
 
 from abipy.dfpt.vsound import SoundVelocity as AbiSoundVelocity
@@ -48,6 +50,25 @@ class SoundVelocityBuilder(Builder):
 
         super().__init__(sources=[phonon_materials], targets=[sound_vel], **kwargs)
 
+    def prechunk(self, number_splits: int):  # pragma: no cover
+        """
+        Gets all materials that need sound velocity
+
+        Returns:
+            generator of materials to extract phonon sound velocity
+        """
+
+        # All relevant materials that have been updated since phonon props were last calculated
+        q = dict(self.query)
+
+        mats = self.phonon.newer_in(self.phonon_materials, exhaustive=True, criteria=q)
+
+        N = ceil(len(mats) / number_splits)
+
+        for mpid_chunk in grouper(mats, N):
+
+            yield {"query": {self.phonon_materials.key: {"$in": list(mpid_chunk)}}}
+
     def get_items(self) -> Iterator[Dict]:
         """
         Gets all materials that need sound velocity.
@@ -63,7 +84,7 @@ class SoundVelocityBuilder(Builder):
 
         # All relevant materials that have been updated since sound velocities were last calculated
         q = dict(self.query)
-        mats = self.sound_vel.newer_in(self.materials, exhaustive=True, criteria=q)
+        mats = self.sound_vel.newer_in(self.phonon_materials, exhaustive=True, criteria=q)
         self.logger.info("Found {} new materials for sound velocity data".format(len(mats)))
 
         # list of properties queried from the results DB
@@ -79,7 +100,9 @@ class SoundVelocityBuilder(Builder):
 
             # Read the DDB file and pass as an object. Do not write here since in case of parallel
             # execution each worker will write its own file.
-            item["ddb_str"] = self.ddb_source.get(item["abinit_output"]["ddb_id"]).read().decode("utf-8")
+            ddb_data = self.ddb_source.query_one(criteria={"_id": item["abinit_output"]["ddb_id"]})
+
+            item["ddb_str"] = ddb_data["data"].decode("utf-8")
 
             yield item
 

{emmet_builders-0.51.6.dist-info → emmet_builders-0.51.8.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: emmet-builders
-Version: 0.51.6
+Version: 0.51.8
 Summary: Builders for the Emmet Library
 Home-page: https://github.com/materialsproject/emmet
 Author: The Materials Project

{emmet_builders-0.51.6.dist-info → emmet_builders-0.51.8.dist-info}/RECORD

@@ -3,7 +3,7 @@ emmet/builders/settings.py,sha256=xVIqpQjSxn--m6mbKJIr7g-nqoqZr1Vcxi3YNa3etOg,27
 emmet/builders/utils.py,sha256=VtA_77cBqzKBaA747FBbcPX3M0QmQE-l2nMLzlQwijw,5775
 emmet/builders/abinit/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 emmet/builders/abinit/phonon.py,sha256=0rzi_CuJrO5iGUFr24iSLAj438aUSNHcn9gWNTVLoc4,32029
-emmet/builders/abinit/sound_velocity.py,sha256=mqUVrHmmK2B7pLPhNcPlQIOAOM6IUdCgGTzUu5AD77A,5984
+emmet/builders/abinit/sound_velocity.py,sha256=H5j2oXce8DRAt_jcOaTrQnOMi9cgVBlTdyGAD96Z9o4,6721
 emmet/builders/feff/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 emmet/builders/feff/xas.py,sha256=JZAU69tZXI_JEkzNxwVruebcRVcTZJnQON3H0cbrnvg,2093
 emmet/builders/materials/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -42,7 +42,7 @@ emmet/builders/qchem/molecules.py,sha256=myR8zaZg2GDFb6TFoHDUtvtbvBp4K55bkTC-mJw
 emmet/builders/vasp/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 emmet/builders/vasp/materials.py,sha256=JnV_5Kd0qCU0hsqAcyhZwgMTYVcs54NmYKS9kNS9bhI,13334
 emmet/builders/vasp/task_validator.py,sha256=9hiYdnG_Wz4zxzG6mrxjPIJbZTm_N-22UwpYPT5zXFE,3601
-emmet_builders-0.51.6.dist-info/METADATA,sha256=91tjT7rpwymbp4CARp7S6wvr6dEJNrjC2KRrKJc9x-4,1449
-emmet_builders-0.51.6.dist-info/WHEEL,sha256=pkctZYzUS4AYVn6dJ-7367OJZivF2e8RA9b_ZBjif18,92
-emmet_builders-0.51.6.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
-emmet_builders-0.51.6.dist-info/RECORD,,
+emmet_builders-0.51.8.dist-info/METADATA,sha256=6bed7_x6-_bJtsfnWWsSEhVg-Im3bw95ij_yr0W41lU,1449
+emmet_builders-0.51.8.dist-info/WHEEL,sha256=pkctZYzUS4AYVn6dJ-7367OJZivF2e8RA9b_ZBjif18,92
+emmet_builders-0.51.8.dist-info/top_level.txt,sha256=6GcpbmWPeFhNCTfDFilb8GQ4T1UQu4z9c5jpobjwE-Q,6
+emmet_builders-0.51.8.dist-info/RECORD,,