qupled 1.3.4__cp310-cp310-manylinux_2_28_x86_64.whl → 1.3.5__cp310-cp310-manylinux_2_28_x86_64.whl

qupled/database.py

@@ -4,12 +4,15 @@ import struct
 from datetime import datetime
 from enum import Enum
 from collections.abc import Callable
+from pathlib import Path
 
 import numpy as np
 import sqlalchemy as sql
 from sqlalchemy.dialects.sqlite import insert as sqlite_insert
 import blosc2
 
+from . import native
+
 
 class DataBaseHandler:
     """
@@ -18,10 +21,13 @@ class DataBaseHandler:
     and deleting data, as well as managing the database schema."
     """
 
+    BLOB_STORAGE_DIRECTORY = "blob_data"
+    DATABASE_DIRECTORY = "qupled_store"
     DEFAULT_DATABASE_NAME = "qupled.db"
-    RUN_TABLE_NAME = "runs"
+    FIXED_TABLE_NAME = "fixed"
     INPUT_TABLE_NAME = "inputs"
     RESULT_TABLE_NAME = "results"
+    RUN_TABLE_NAME = "runs"
 
     class TableKeys(Enum):
         COUPLING = "coupling"
@@ -61,12 +67,23 @@ class DataBaseHandler:
             result_table (sqlalchemy.Table): The table schema for storing result data.
             run_id (int | None): The ID of the current run, or None if no run is active.
         """
-        self.database_name = (
-            database_name if database_name is not None else self.DEFAULT_DATABASE_NAME
+        # Database path
+        database_name = (
+            self.DEFAULT_DATABASE_NAME if database_name is None else database_name
         )
-        self.engine = sql.create_engine(f"sqlite:///{self.database_name}")
-        # Enforce foreign keys in sqlite
+        database_path = Path(self.DATABASE_DIRECTORY) / database_name
+        database_path.parent.mkdir(parents=True, exist_ok=True)
+        # Blob data storage
+        self.blob_storage = (
+            Path(self.DATABASE_DIRECTORY) / self.BLOB_STORAGE_DIRECTORY / database_name
+        )
+        self.blob_storage.mkdir(parents=True, exist_ok=True)
+        self.blob_storage = str(self.blob_storage)
+        # Create database
+        self.engine = sql.create_engine(f"sqlite:///{database_path}")
+        # Set sqlite properties
         DataBaseHandler._set_sqlite_pragma(self.engine)
+        # Create tables
         self.table_metadata = sql.MetaData()
         self.run_table = self._build_run_table()
         self.input_table = self._build_inputs_table()
@@ -252,6 +269,7 @@ class DataBaseHandler:
         Returns:
             None
         """
+        self._delete_blob_data_on_disk(run_id)
         condition = self.run_table.c[self.TableKeys.PRIMARY_KEY.value] == run_id
         statement = sql.delete(self.run_table).where(condition)
         self._execute(statement)
@@ -430,6 +448,9 @@ class DataBaseHandler:
         if run_id := result.inserted_primary_key:
             self.run_id = run_id[0]
 
+    def _delete_blob_data_on_disk(self, run_id: int):
+        native.delete_blob_data_on_disk(self.engine.url.database, run_id)
+
     @staticmethod
     def _set_sqlite_pragma(engine):
         """

qupled/hf.py

@@ -87,7 +87,11 @@ class Solver:
         `self.inputs` with the current `run_id`.
         """
         self.db_handler.insert_run(self.inputs)
-        self.inputs.database_info.run_id = self.run_id
+        self.inputs.database_info = DatabaseInfo(
+            blob_storage=self.db_handler.blob_storage,
+            name=self.db_handler.engine.url.database,
+            run_id=self.run_id,
+        )
 
     def _compute_native(self):
         """
@@ -197,7 +201,7 @@ class Input:
     processes: int = 1
     """Number of MPI processes for parallel calculations. Default =  ``1``"""
     theory: str = "HF"
-    database_info: DatabaseInfo = field(default_factory=lambda: DatabaseInfo())
+    database_info: DatabaseInfo = None
 
     def to_native(self, native_input: any):
         """
@@ -290,7 +294,9 @@ class DatabaseInfo:
     Class used to store the database information passed to the native code.
     """
 
-    name: str = database.DataBaseHandler.DEFAULT_DATABASE_NAME
+    blob_storage: str = None
+    """Directory used to store the blob data"""
+    name: str = None
     """Database name"""
     run_id: int = None
     """ID of the run in the database"""

{qupled-1.3.4.dist-info → qupled-1.3.5.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qupled
-Version: 1.3.4
+Version: 1.3.5
 Summary: qupled: a package to investigate quantum plasmas via the dielectric formalism
 Author-email: Federico Lucco Castello <federico.luccocastello@gmail.com>
 License-Expression: GPL-3.0-or-later

{qupled-1.3.4.dist-info → qupled-1.3.5.dist-info}/RECORD

@@ -1,9 +1,9 @@
 qupled/__init__.py,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
-qupled/database.py,sha256=soPmbMpIYS7oELwOKU-W61LtwxLwu5xvwOFTb7LXzdI,26636
+qupled/database.py,sha256=NJP6bfMGZFD3_nMAAWCJH8HujPpFEVQjY_EXqA4WMh4,27424
 qupled/esa.py,sha256=5LpHu4zdIe2p9DBnpYAqdW7KDeL75tPmsEbM3C5_nMA,684
-qupled/hf.py,sha256=NYjLdeMpXHpNUuuECVGnMHlZGMi8fNESPtrrL2eHXOo,12157
+qupled/hf.py,sha256=7MtwNwx0XQS6BRC97IzK-OsJH78ahKMG57U5elI6g0Y,12297
 qupled/mpi.py,sha256=fvFQr0fuQaIOo9si7-AGgctTPxpDvqo1RcsnBkNN4Cc,2998
-qupled/native.cpython-310-x86_64-linux-gnu.so,sha256=wIQAv3RMF9NLgYmK_mzegAkHVKdPD5ZOzaTQnYTHxME,2555889
+qupled/native.cpython-310-x86_64-linux-gnu.so,sha256=Faa8BM7hunG_gxh1m8c6p98O-i7IVJKvnuuhZKNwUSw,2564777
 qupled/output.py,sha256=VP_7oKPuULYa0UB-wX_J_cLnGd2mZZxrYeeTpNY-iwE,3602
 qupled/qstls.py,sha256=G2A5e_PUP1lsUaKEajrH3ZuY2lD5wxmsyYi8n7IN6nQ,2424
 qupled/qstlsiet.py,sha256=UInCZT6jpTot8TQ6arpgqNMIg_KetCf3NL1r5xwxZhw,1039
@@ -17,8 +17,8 @@ qupled/vsstls.py,sha256=E07rQGF8HReVioWIw54vitm5lYP_hbEOi2MhoQC4aKk,7607
 qupled.libs/libgomp-870cb1d0.so.1.0.0,sha256=Ta6ZPLbakQH8LP74JzBt0DuJIBHS4nicjkSCjKnyWDw,253289
 qupled.libs/libgsl-b64c76bc.so.23.1.0,sha256=WHmErYaNTgM28syqO_oYO3j36NEhi8clvutO91MGkwQ,3132433
 qupled.libs/libgslcblas-cd2c2030.so.0.0.0,sha256=Mbx2IdhN07T41yMwqn4VY5pFrmlK3EU6rRhRppMDdx0,322777
-qupled-1.3.4.dist-info/METADATA,sha256=d75nW7MqQlfhF7evEanAi4GrVI2YqjjOdhmh241ptxA,4559
-qupled-1.3.4.dist-info/WHEEL,sha256=yzF9ixp0XVYLhnovZSdud9vspTPdVe52BzwI7Tv3jTM,113
-qupled-1.3.4.dist-info/top_level.txt,sha256=HLJfvnCPZQVptCRuekWA_3Z98SMkCNCXViGiGh8VenA,7
-qupled-1.3.4.dist-info/RECORD,,
-qupled-1.3.4.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+qupled-1.3.5.dist-info/METADATA,sha256=VBEeGlRY55_tDEe-9zoVegM0Ggyqep_TCqU2pAdSpJs,4559
+qupled-1.3.5.dist-info/WHEEL,sha256=yzF9ixp0XVYLhnovZSdud9vspTPdVe52BzwI7Tv3jTM,113
+qupled-1.3.5.dist-info/top_level.txt,sha256=HLJfvnCPZQVptCRuekWA_3Z98SMkCNCXViGiGh8VenA,7
+qupled-1.3.5.dist-info/RECORD,,
+qupled-1.3.5.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149