qupled 1.3.3__cp310-cp310-macosx_14_0_arm64.whl → 1.3.4__cp310-cp310-macosx_14_0_arm64.whl

qupled/vsstls.py

@@ -1,23 +1,26 @@
 from __future__ import annotations
 
+from dataclasses import field
 import numpy as np
 
 from . import native
 from . import output
+from . import serialize
 from . import stls
 
 
-class VSStls(stls.Stls):
+class Solver(stls.Solver):
     """
     Class used to solve the VSStls scheme.
     """
 
+    # Native classes used to solve the scheme
+    native_scheme_cls = native.VSStls
+    native_inputs_cls = native.VSStlsInput
+
     def __init__(self):
         super().__init__()
         self.results: Result = Result()
-        # Undocumented properties
-        self.native_scheme_cls = native.VSStls
-        self.native_inputs_cls = native.VSStlsInput
 
     def compute(self, inputs: Input):
         """
@@ -130,58 +133,53 @@ class VSStls(stls.Stls):
         return FreeEnergyIntegrand(data[names[0]], data[names[1]])
 
 
-# Input class
+@serialize.serializable_dataclass
 class Input(stls.Input):
     """
     Class used to manage the input for the :obj:`qupled.vsstls.VSStls` class.
     """
 
-    def __init__(self, coupling: float, degeneracy: float):
-        super().__init__(coupling, degeneracy)
-        self.alpha: list[float] = [0.5, 1.0]
-        """Initial guess for the free parameter. Default = ``[0.5, 1.0]``"""
-        self.coupling_resolution: float = 0.1
-        """Resolution of the coupling parameter grid. Default = ``0.1``"""
-        self.degeneracy_resolution: float = 0.1
-        """Resolution of the degeneracy parameter grid. Default = ``0.1``"""
-        self.error_alpha: float = 1.0e-3
-        """Minimum error for convergence in the free parameter. Default = ``1.0e-3``"""
-        self.iterations_alpha: int = 50
-        """Maximum number of iterations to determine the free parameter. Default = ``50``"""
-        self.free_energy_integrand: FreeEnergyIntegrand = FreeEnergyIntegrand()
-        """Pre-computed free energy integrand."""
-        self.threads: int = 9
-        """Number of threads. Default = ``9``"""
-        # Undocumented default values
-        self.theory: str = "VSSTLS"
-
-
+    alpha: list[float] = field(default_factory=lambda: [0.5, 1.0])
+    """Initial guess for the free parameter. Default = ``[0.5, 1.0]``"""
+    coupling_resolution: float = 0.1
+    """Resolution of the coupling parameter grid. Default = ``0.1``"""
+    degeneracy_resolution: float = 0.1
+    """Resolution of the degeneracy parameter grid. Default = ``0.1``"""
+    error_alpha: float = 1.0e-3
+    """Minimum error for convergence in the free parameter. Default = ``1.0e-3``"""
+    iterations_alpha: int = 50
+    """Maximum number of iterations to determine the free parameter. Default = ``50``"""
+    free_energy_integrand: FreeEnergyIntegrand = field(
+        default_factory=lambda: FreeEnergyIntegrand()
+    )
+    """Pre-computed free energy integrand."""
+    threads: int = 9
+    """Number of threads. Default = ``9``"""
+    # Undocumented default values
+    theory: str = "VSSTLS"
+
+
+@serialize.serializable_dataclass
 class Result(stls.Result):
     """
     Class used to store the results for the :obj:`qupled.vsstls.VSStls` class.
     """
 
-    def __init__(self):
-        super().__init__()
-        self.free_energy_grid = None
-        """Free energy grid"""
-        self.free_energy_integrand = None
-        """Free energy integrand"""
-        self.alpha = None
-        """Free parameter"""
+    free_energy_grid: np.ndarray = None
+    """Free energy grid"""
+    free_energy_integrand: np.ndarray = None
+    """Free energy integrand"""
+    alpha: float = None
+    """Free parameter"""
 
 
+@serialize.serializable_dataclass
 class FreeEnergyIntegrand:
 
-    def __init__(
-        self,
-        grid: np.ndarray | None = None,
-        integrand: np.ndarray | None = None,
-    ):
-        self.grid = grid
-        """ Coupling parameter grid. Default = ``None``"""
-        self.integrand = integrand
-        """ Free energy integrand. Default = ``None``"""
+    grid: np.ndarray = None
+    """ Coupling parameter grid. Default = ``None``"""
+    integrand: np.ndarray = None
+    """ Free energy integrand. Default = ``None``"""
 
     def to_native(self) -> native.FreeEnergyIntegrand:
         """
@@ -201,3 +199,7 @@ class FreeEnergyIntegrand:
             if value is not None:
                 setattr(native_guess, attr, value)
         return native_guess
+
+
+if __name__ == "__main__":
+    Solver.run_mpi_worker(Input, Result)

{qupled-1.3.3.dist-info → qupled-1.3.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qupled
-Version: 1.3.3
+Version: 1.3.4
 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-1.3.3.dist-info → qupled-1.3.4.dist-info}/RECORD

@@ -1,22 +1,24 @@
-qupled-1.3.3.dist-info/RECORD,,
-qupled-1.3.3.dist-info/WHEEL,sha256=BY2G-e9pCnwWPELNk7GCw-k-0y7AcCiRrhf_nAfhQVk,136
-qupled-1.3.3.dist-info/top_level.txt,sha256=HLJfvnCPZQVptCRuekWA_3Z98SMkCNCXViGiGh8VenA,7
-qupled-1.3.3.dist-info/METADATA,sha256=lImlk_1KfuyVUJd49pedwgsrkqiMs1GuQUBhCYhyBbw,4559
-qupled-1.3.3.dist-info/licenses/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
-qupled/qstls.py,sha256=m-8_81ZHzV9VKkckACGASqF0rx38ho3hSibK9FbVgXs,2465
-qupled/rpa.py,sha256=RQ5wUTwoRnDqRzWO877OHgG2rcgYbSGBqn0PR3E4Uxw,613
-qupled/database.py,sha256=IDgY6uvxdg5f5SVxnvWzgeB5Zi7mR6tHEFnU0m3Y_xI,25027
+qupled-1.3.4.dist-info/RECORD,,
+qupled-1.3.4.dist-info/WHEEL,sha256=BY2G-e9pCnwWPELNk7GCw-k-0y7AcCiRrhf_nAfhQVk,136
+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/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/__init__.py,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
-qupled/stlsiet.py,sha256=pYDCKh4wwfOvw7BanjfspNMAVp2xj4b2h09pm65jLgk,2982
-qupled/qstlsiet.py,sha256=W_N7HQ4538HKR37CxJpxfYlqGM-rarFbVmRkP60-N90,1112
-qupled/esa.py,sha256=ksFZJ3u7VF3OxffxAR7aGjZp8Zy2SeNQ8r2xFjjqQwc,613
-qupled/mpi.py,sha256=Gbu6OlHvgA4q54pdIxFS16vNTIiKuF9o7aMuXka0tlg,1892
-qupled/stls.py,sha256=B843hdgNAVr761Fo2lmzJSmdsPCu2LIoASNSh2UeKg4,2951
-qupled/vsstls.py,sha256=y83EPv_v3DLVyydWi2IPnzYPOP3qUKzrvc9MrwxIMgU,7723
-qupled/native.cpython-310-darwin.so,sha256=uIV5Vcn-9if5KsdTfSeMIzlhlOKEZCyqo-HY4X8dpbA,732016
-qupled/qvsstls.py,sha256=Jn98Ht9sK-dYIYvxhGfM5s-NIktjQcYGc7UD01hw0_8,1748
+qupled/stlsiet.py,sha256=4zJMMhz1lmqcAGVz2OqwDKZa00jD1wJ5TXnW7siFKbs,3254
+qupled/qstlsiet.py,sha256=UInCZT6jpTot8TQ6arpgqNMIg_KetCf3NL1r5xwxZhw,1039
+qupled/esa.py,sha256=5LpHu4zdIe2p9DBnpYAqdW7KDeL75tPmsEbM3C5_nMA,684
+qupled/mpi.py,sha256=fvFQr0fuQaIOo9si7-AGgctTPxpDvqo1RcsnBkNN4Cc,2998
+qupled/stls.py,sha256=pxsqQG2yI_I59kCf8QdUbrSat53gX63u-sgFLPzAflQ,2878
+qupled/vsstls.py,sha256=E07rQGF8HReVioWIw54vitm5lYP_hbEOi2MhoQC4aKk,7607
+qupled/native.cpython-310-darwin.so,sha256=Aiu4_sw9bkkzv1Gqw9ZUsF4c0OdHeib_eIk3IP_OeG0,732080
+qupled/qvsstls.py,sha256=ygJilrCV6d6byYerPhkDCccapDlqaBqu9k5O_lg8BB0,1642
 qupled/output.py,sha256=VP_7oKPuULYa0UB-wX_J_cLnGd2mZZxrYeeTpNY-iwE,3602
-qupled/hf.py,sha256=2hKcYny6iLvVs5-M1NtmU6QAg_-u7RWZgS46OnhcWkc,10082
+qupled/hf.py,sha256=NYjLdeMpXHpNUuuECVGnMHlZGMi8fNESPtrrL2eHXOo,12157
 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
@@ -32,10 +34,10 @@ qupled/include/fmt/format.h,sha256=Y71aNNE5v8oXJ7-6-UGvu1dRyHGtqqkbd9zlinByMHM,1
 qupled/include/fmt/std.h,sha256=BkZ7QF9AKR9A8mxuRsFddWJUWBw5dBOnfAKyt9Yty0E,16239
 qupled/.dylibs/libgsl.28.dylib,sha256=rcTB771UsiEC1W_E5mVMYKo6G91p0OD5GaUssM8gfk8,2241424
 qupled/.dylibs/libomp.dylib,sha256=Ic_m8yVNxvjHQ-51C9MX9Bzl0wJAEsBdkx4V0_P_z7Y,735616
+qupled/.dylibs/libsqlite3.3.50.2.dylib,sha256=Ae6aDP7MmVuBJwO7tcSfvaycvjWi5Dn4Xapjnw_bgzI,1241152
 qupled/.dylibs/libgslcblas.0.dylib,sha256=3ATUzchJ3MFYqtB5KC07P7gu8g-GTlQ62fUwbNrZqMY,239760
-qupled/.dylibs/libSQLiteCpp.0.dylib,sha256=e2Cq30wVtP5ED40t6Rjj3mp1DfYh34mEO_fCsdt6QlQ,94368
-qupled/.dylibs/libsqlite3.3.50.1.dylib,sha256=Ha5JC9TLmJglwOd4iBR8PACdcEZ5DW_iJwfNAGWQHBw,1241152
-qupled/lib/libfmt.a,sha256=TcppYrO1FWyjbJoHz0VR9nTWeh0QmjWK9EVdnpcqffs,214704
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 qupled/lib/pkgconfig/fmt.pc,sha256=KxkEfD-qNYWIIyTdyr44cAa5CjL4pKBQ-xACHyMuA8c,351
 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