bump python packages

.gitignore

@@ -1,6 +1,3 @@
-# pip-compile output
-requirements.txt
-
 # Generated documentation files
 doc/sphinx/generated_doc/*
 doc/sphinx/_doc_build/*

impurityModel/ed/get_spectra_using_CF.py

@@ -601,16 +601,16 @@ def read_h0_CF_file(h0_CF_filename):
     with open(h0_CF_filename, "r") as file_handle:
         parameters = json.loads(file_handle.read())
     # Default values are for Ni in NiO.
-    e_imp = parameters["e_imp"] if "e_imp" in parameters else -1.31796
-    e_deltaO_imp = parameters["e_deltaO_imp"] if "e_deltaO_imp" in parameters else 0.60422
-    e_val_eg = parameters["e_val_eg"] if "e_val_eg" in parameters else -4.4
-    e_val_t2g = parameters["e_val_t2g"] if "e_val_t2g" in parameters else -6.5
-    e_con_eg = parameters["e_con_eg"] if "e_con_eg" in parameters else 3
-    e_con_t2g = parameters["e_con_t2g"] if "e_con_t2g" in parameters else 2
-    v_val_eg = parameters["v_val_eg"] if "v_val_eg" in parameters else 1.883
-    v_val_t2g = parameters["v_val_t2g"] if "v_val_t2g" in parameters else 1.395
-    v_con_eg = parameters["v_con_eg"] if "v_con_eg" in parameters else 0.6
-    v_con_t2g = parameters["v_con_t2g"] if "v_con_t2g" in parameters else 0.4
+    e_imp = parameters.get("e_imp", -1.31796)
+    e_deltaO_imp = parameters.get("e_deltaO_imp", 0.60422)
+    e_val_eg = parameters.get("e_val_eg", -4.4)
+    e_val_t2g = parameters.get("e_val_t2g", -6.5)
+    e_con_eg = parameters.get("e_con_eg", 3)
+    e_con_t2g = parameters.get("e_con_t2g", 2)
+    v_val_eg = parameters.get("v_val_eg", 1.883)
+    v_val_t2g = parameters.get("v_val_t2g", 1.395)
+    v_con_eg = parameters.get("v_con_eg", 0.6)
+    v_con_t2g = parameters.get("v_con_t2g", 0.4)
     return (
         e_imp,
         e_deltaO_imp,

impurityModel/ed/product_state_representation.py

@@ -29,7 +29,6 @@
 
 """
 
-
 from bitarray import bitarray
 
 

impurityModel/ed/remove.py

@@ -8,7 +8,6 @@
 
 """
 
-
 from bisect import bisect_left
 
 # Local imports

impurityModel/test/test_comparison_with_reference.py

@@ -2,7 +2,6 @@
 Module with test comparing new simulations with reference data.
 """
 
-
 import inspect
 import math
 import os

impurityModel/test/test_product_state_representation.py

@@ -2,7 +2,6 @@
 Module with tests of functions in product_state_representation.py.
 """
 
-
 from bitarray import bitarray
 
 # Local

install_setup.sh

@@ -43,5 +43,5 @@ python3 -m venv ~/envED
 . ~/envED/bin/activate
 
 # Install required python libraries.
-pip install --disable-pip-version-check -q -U uv==0.1.6
+pip install --disable-pip-version-check -q -U uv==0.1.21
 uv pip install -q -r requirements.in

pyproject.toml

@@ -4,6 +4,6 @@ line-length = 120
 [tool.ruff]
 line-length = 120
 
-select = ["E", "F", "B", "C4", "PL", "A", "SIM", "RUF", "PGH", "I"]
+lint.select = ["E", "F", "B", "C4", "PL", "A", "SIM", "RUF", "PGH", "I"]
 
-ignore = ["B905", "PLR2004", "PLR0911", "PLR0912", "PLR0913", "PLR0915", "SIM105","RUF005", "PGH003", "C408", "SIM118", "E741", "PLR5501"]
+lint.ignore = ["B905", "PLR2004", "PLR0911", "PLR0912", "PLR0913", "PLR0915", "SIM105","RUF005", "PGH003", "C408", "SIM118", "E741", "PLR5501"]

pytest.ini

@@ -1,2 +1,6 @@
 [pytest]
 testpaths = impurityModel
+
+
+filterwarnings =
+    error

requirements.in

@@ -1,17 +1,17 @@
 # Needed python packages
-bitarray==2.8.0
-black==23.7.0
-h5py==3.9.0
-matplotlib==3.7.2
-mpi4py==3.1.4
-numpy==1.24.4
-numpydoc==1.5.0
-pytest==7.4.0
+bitarray==2.9.2
+black==24.3.0
+h5py==3.10.0
+matplotlib==3.8.3
+mpi4py==3.1.5
+numpy==1.26.4
+numpydoc==1.6.0
+pytest==8.1.1
 sympy==1.12
-scipy==1.10.1
-sphinx==6.2.1
-sphinx-rtd-theme==1.2.2
-mypy==1.4.1
-sphinx-autodoc-typehints==1.23.0
-ruff==0.0.282
-typeguard==4.1.0
+scipy==1.12.0
+sphinx==7.2.6
+sphinx-rtd-theme==2.0.0
+mypy==1.9.0
+sphinx-autodoc-typehints==2.0.0
+ruff==0.3.3
+typeguard==4.1.5