qupled 1.3.4__cp311-cp311-macosx_13_0_x86_64.whl → 1.3.5__cp311-cp311-macosx_13_0_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

@@ -1,13 +1,13 @@
-qupled-1.3.4.dist-info/RECORD,,
-qupled-1.3.4.dist-info/WHEEL,sha256=RyxoEM-DdYra2rgZTpxdiJkmjbwgUQ_Obk5UCeDLiEQ,137
-qupled-1.3.4.dist-info/top_level.txt,sha256=HLJfvnCPZQVptCRuekWA_3Z98SMkCNCXViGiGh8VenA,7
-qupled-1.3.4.dist-info/METADATA,sha256=d75nW7MqQlfhF7evEanAi4GrVI2YqjjOdhmh241ptxA,4559
-qupled-1.3.4.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
+qupled-1.3.5.dist-info/RECORD,,
+qupled-1.3.5.dist-info/WHEEL,sha256=RyxoEM-DdYra2rgZTpxdiJkmjbwgUQ_Obk5UCeDLiEQ,137
+qupled-1.3.5.dist-info/top_level.txt,sha256=HLJfvnCPZQVptCRuekWA_3Z98SMkCNCXViGiGh8VenA,7
+qupled-1.3.5.dist-info/METADATA,sha256=VBEeGlRY55_tDEe-9zoVegM0Ggyqep_TCqU2pAdSpJs,4559
+qupled-1.3.5.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
 qupled/qstls.py,sha256=G2A5e_PUP1lsUaKEajrH3ZuY2lD5wxmsyYi8n7IN6nQ,2424
 qupled/serialize.py,sha256=uNGQnAE2ABQnWSV-yjtEecByaaW1OzQ7I_Hp7g6z-_0,1325
 qupled/rpa.py,sha256=5QwdMpqEj8WIR3Ncu605XzNr2Cw3afpqrK3OXSkgCPs,606
 qupled/timer.py,sha256=q1X9mpvSaq2NxFk6P22ceclTSd2tkdofF1lPdENLuJ8,985
-qupled/database.py,sha256=soPmbMpIYS7oELwOKU-W61LtwxLwu5xvwOFTb7LXzdI,26636
+qupled/database.py,sha256=NJP6bfMGZFD3_nMAAWCJH8HujPpFEVQjY_EXqA4WMh4,27424
 qupled/__init__.py,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
 qupled/stlsiet.py,sha256=4zJMMhz1lmqcAGVz2OqwDKZa00jD1wJ5TXnW7siFKbs,3254
 qupled/qstlsiet.py,sha256=UInCZT6jpTot8TQ6arpgqNMIg_KetCf3NL1r5xwxZhw,1039
@@ -17,8 +17,8 @@ qupled/stls.py,sha256=pxsqQG2yI_I59kCf8QdUbrSat53gX63u-sgFLPzAflQ,2878
 qupled/vsstls.py,sha256=E07rQGF8HReVioWIw54vitm5lYP_hbEOi2MhoQC4aKk,7607
 qupled/qvsstls.py,sha256=ygJilrCV6d6byYerPhkDCccapDlqaBqu9k5O_lg8BB0,1642
 qupled/output.py,sha256=VP_7oKPuULYa0UB-wX_J_cLnGd2mZZxrYeeTpNY-iwE,3602
-qupled/hf.py,sha256=NYjLdeMpXHpNUuuECVGnMHlZGMi8fNESPtrrL2eHXOo,12157
-qupled/native.cpython-311-darwin.so,sha256=5amh31KScd71bJH6d9YasF8xX1knsB0IZMRXREDN_QY,821008
+qupled/hf.py,sha256=7MtwNwx0XQS6BRC97IzK-OsJH78ahKMG57U5elI6g0Y,12297
+qupled/native.cpython-311-darwin.so,sha256=0IeYCIo_hmIvuoMad9ro_yJxzEhcqwQ_7N_CrdD9Ca8,840944
 qupled/include/fmt/ostream.h,sha256=-DnzYoGzasnlFOTG2UT29mmaIQG7NunUgJqt5L0l_2E,7305
 qupled/include/fmt/format-inl.h,sha256=w5DfUohEgLEx3_0XhCrz3ejq5s1_Gq_aMLY--jadbmE,73646
 qupled/include/fmt/ranges.h,sha256=h6mRGvU1Jz6fm-0A1towg7ce7DSRyaVAEyWKiCNCtvM,24446
@@ -33,11 +33,11 @@ qupled/include/fmt/compile.h,sha256=aapCl7QvJzu_rPXJ7r5Laia1UtBvt0zRUcRyYMN7aFA,
 qupled/include/fmt/format.h,sha256=Y71aNNE5v8oXJ7-6-UGvu1dRyHGtqqkbd9zlinByMHM,164588
 qupled/include/fmt/std.h,sha256=BkZ7QF9AKR9A8mxuRsFddWJUWBw5dBOnfAKyt9Yty0E,16239
 qupled/.dylibs/libgsl.28.dylib,sha256=bz2mf3EcPIGdx0T2wpH6l6zVaQxRO2EtN1jqFEfJfIA,2439680
-qupled/.dylibs/libomp.dylib,sha256=oqCPM-QL4KlKIPktdAbFHZw1q7jGyp-KCiX7zYeEWu0,746320
+qupled/.dylibs/libomp.dylib,sha256=EwgkPySZvdRZmOAZDfr6qILdIihbF_6oUNZf0SeT2vY,746320
 qupled/.dylibs/libsqlite3.3.50.2.dylib,sha256=QcdP9n44ulhvjHwjHG30uom9zjvfCaa3gl-wW82fhM0,1257648
 qupled/.dylibs/libgslcblas.0.dylib,sha256=NfWNFuXlzbMY4B6XtUhPyrR0cryXuXn4_rIkSCW_cH4,272784
 qupled/.dylibs/libSQLiteCpp.0.dylib,sha256=q_todZm5D2whFhVGpE2yjqXSeh6I5ubQNiQ6MCebpCY,94192
-qupled/lib/libfmt.a,sha256=NvqqZV4nVwaPkVRPI2XGd80eMD0R3MaD_dtt6-yP8BI,223864
+qupled/lib/libfmt.a,sha256=iZ0elioqXc0ZlbsYmdR3CwJFVh5q7W_zBr4HiEnt9eM,223864
 qupled/lib/pkgconfig/fmt.pc,sha256=YABN-s6qMGhGxWJmZ3eUF9VfrI5TN4Ox0IBfvSVM7tA,353
 qupled/lib/cmake/fmt/fmt-targets-release.cmake,sha256=0hurnnAYtVc8r8yvaxkXAS5Op01RPnwKE6SFNOL1nYA,807
 qupled/lib/cmake/fmt/fmt-config.cmake,sha256=Cd-Xn_HSZ-Lk5ZBDX8q49OQKSvnS0_k4r0-tb6G8LW4,999