mod: drop joblib/caching in shells

doc-requirements.txt

@@ -1,146 +1,145 @@
 #
-# This file is autogenerated by pip-compile with Python 3.9
+# This file is autogenerated by pip-compile with Python 3.12
 # by the following command:
 #
 #    pip-compile --extra=doc --output-file=doc-requirements.txt setup.cfg
 #
-alabaster==0.7.13
+alabaster==0.7.16
     # via sphinx
-autograd==1.5
+autograd==1.7.0
     # via pysisyphus (setup.cfg)
-babel==2.12.1
+babel==2.16.0
     # via sphinx
-bcrypt==4.0.1
+bcrypt==4.2.0
     # via paramiko
-certifi==2023.7.22
+certifi==2024.8.30
     # via requests
-cffi==1.15.1
+cffi==1.17.1
     # via
     #   cryptography
     #   pynacl
-charset-normalizer==3.1.0
+charset-normalizer==3.3.2
     # via requests
-click==8.1.3
+click==8.1.7
     # via
     #   dask
     #   distributed
-cloudpickle==2.2.1
+cloudpickle==3.0.0
     # via
     #   dask
     #   distributed
-contourpy==1.0.7
+contourpy==1.3.0
     # via matplotlib
-cryptography==41.0.4
+cryptography==43.0.1
     # via paramiko
-cycler==0.11.0
+cycler==0.12.1
     # via matplotlib
-dask==2023.5.1
+dask==2024.8.2
     # via
     #   distributed
     #   pysisyphus (setup.cfg)
 decorator==5.1.1
     # via fabric
-distributed==2023.5.1
+deprecated==1.2.14
+    # via fabric
+distributed==2024.8.2
     # via pysisyphus (setup.cfg)
-docutils==0.18.1
+docutils==0.20.1
     # via
     #   sphinx
     #   sphinx-rtd-theme
-fabric==3.1.0
+fabric==3.2.2
     # via pysisyphus (setup.cfg)
-fonttools==4.39.4
+fonttools==4.53.1
     # via matplotlib
-fsspec==2023.5.0
+fsspec==2024.9.0
     # via dask
-future==0.18.3
-    # via autograd
-h5py==3.8.0
+h5py==3.11.0
     # via pysisyphus (setup.cfg)
-idna==3.4
+idna==3.8
     # via requests
 imagesize==1.4.1
     # via sphinx
-importlib-metadata==6.6.0
-    # via
-    #   dask
-    #   sphinx
-importlib-resources==5.12.0
-    # via matplotlib
-invoke==2.1.2
+invoke==2.2.0
     # via fabric
-jinja2==3.1.2
+jinja2==3.1.4
     # via
     #   distributed
     #   pysisyphus (setup.cfg)
     #   sphinx
-joblib==1.2.0
-    # via
-    #   pysisyphus (setup.cfg)
-    #   scikit-learn
-kiwisolver==1.4.4
+joblib==1.4.2
+    # via scikit-learn
+kiwisolver==1.4.7
     # via matplotlib
+llvmlite==0.43.0
+    # via numba
 locket==1.0.0
     # via
     #   distributed
     #   partd
-markupsafe==2.1.2
+markupsafe==2.1.5
     # via jinja2
-matplotlib==3.7.1
+matplotlib==3.9.2
     # via pysisyphus (setup.cfg)
 mpmath==1.3.0
     # via sympy
-msgpack==1.0.5
+msgpack==1.0.8
     # via distributed
-natsort==8.3.1
+natsort==8.4.0
     # via pysisyphus (setup.cfg)
-numpy==1.24.3
+networkx==3.3
+    # via pysisyphus (setup.cfg)
+numba==0.60.0
+    # via pysisyphus (setup.cfg)
+numpy==2.0.2
     # via
     #   autograd
     #   contourpy
     #   h5py
     #   matplotlib
+    #   numba
     #   pysisyphus (setup.cfg)
     #   rmsd
     #   scikit-learn
     #   scipy
-packaging==23.1
+packaging==24.1
     # via
     #   dask
     #   distributed
     #   matplotlib
     #   sphinx
-paramiko==3.2.0
+paramiko==3.4.1
     # via fabric
-partd==1.4.0
+partd==1.4.2
     # via dask
-pillow==10.0.1
+pillow==10.4.0
     # via matplotlib
-psutil==5.9.5
+psutil==6.0.0
     # via
     #   distributed
     #   pysisyphus (setup.cfg)
-pycparser==2.21
+pycparser==2.22
     # via cffi
-pygments==2.15.1
+pygments==2.18.0
     # via sphinx
 pynacl==1.5.0
     # via paramiko
-pyparsing==3.0.9
+pyparsing==3.1.4
     # via matplotlib
-python-dateutil==2.8.2
+python-dateutil==2.9.0.post0
     # via matplotlib
-pyyaml==6.0
+pyyaml==6.0.2
     # via
     #   dask
     #   distributed
     #   pysisyphus (setup.cfg)
-requests==2.31.0
+requests==2.32.3
     # via sphinx
 rmsd==1.5.1
     # via pysisyphus (setup.cfg)
-scikit-learn==1.2.2
+scikit-learn==1.5.1
     # via pysisyphus (setup.cfg)
-scipy==1.10.1
+scipy==1.14.1
     # via
     #   pysisyphus (setup.cfg)
     #   rmsd
@@ -151,50 +150,48 @@ snowballstemmer==2.2.0
     # via sphinx
 sortedcontainers==2.4.0
     # via distributed
-sphinx==6.2.1
+sphinx==7.4.7
     # via
     #   pysisyphus (setup.cfg)
     #   sphinx-autodoc-typehints
     #   sphinx-rtd-theme
     #   sphinxcontrib-jquery
-sphinx-autodoc-typehints==1.23.0
+sphinx-autodoc-typehints==2.3.0
     # via pysisyphus (setup.cfg)
-sphinx-rtd-theme==1.2.1
+sphinx-rtd-theme==2.0.0
     # via pysisyphus (setup.cfg)
-sphinxcontrib-applehelp==1.0.4
+sphinxcontrib-applehelp==2.0.0
     # via sphinx
-sphinxcontrib-devhelp==1.0.2
+sphinxcontrib-devhelp==2.0.0
     # via sphinx
-sphinxcontrib-htmlhelp==2.0.1
+sphinxcontrib-htmlhelp==2.1.0
     # via sphinx
 sphinxcontrib-jquery==4.1
     # via sphinx-rtd-theme
 sphinxcontrib-jsmath==1.0.1
     # via sphinx
-sphinxcontrib-qthelp==1.0.3
+sphinxcontrib-qthelp==2.0.0
     # via sphinx
-sphinxcontrib-serializinghtml==1.1.5
+sphinxcontrib-serializinghtml==2.0.0
     # via sphinx
-sympy==1.12
+sympy==1.13.2
     # via pysisyphus (setup.cfg)
-tblib==1.7.0
+tblib==3.0.0
     # via distributed
-threadpoolctl==3.1.0
+threadpoolctl==3.5.0
     # via scikit-learn
-toolz==0.12.0
+toolz==0.12.1
     # via
     #   dask
     #   distributed
     #   partd
-tornado==6.3.3
+tornado==6.4.1
     # via distributed
-urllib3==2.0.7
+urllib3==2.2.2
     # via
     #   distributed
     #   requests
+wrapt==1.16.0
+    # via deprecated
 zict==3.0.0
     # via distributed
-zipp==3.15.0
-    # via
-    #   importlib-metadata
-    #   importlib-resources

pysisyphus/wavefunction/shells.py

@@ -14,7 +14,6 @@
 
 import h5py
 from jinja2 import Template
-from joblib import Memory
 import numpy as np
 from numpy.typing import NDArray
 import scipy as sp
@@ -208,16 +207,12 @@ def __init__(
         self,
         shells: List[Shell],
         screen: bool = False,
-        cache: bool = False,
-        cache_path: str = "./cache",
         ordering: Ordering = "native",
         backend: Union[str, IntegralBackend] = IntegralBackend.PYTHON,
     ):
         self.shells = shells
         self.ordering = ordering
         self.screen = screen
-        self.cache = cache
-        self.cache_path = Path(cache_path)
 
         # Start integral backend setup
         try:
@@ -292,12 +287,6 @@ def __init__(
         # and converting them from Cartesian basis functions.
         self.reorder_c2s_coeffs = self.P_sph @ self.cart2sph_coeffs
 
-        # Enable disk cache for 1el-integrals
-        if self.cache:
-            self.memory = Memory(self.cache_path, verbose=0)
-            self.get_1el_ints_cart = self.memory.cache(self.get_1el_ints_cart)
-            self.get_1el_ints_sph = self.memory.cache(self.get_1el_ints_sph)
-
         self._numba_shells = None
         self._numba_shellstructs = None
 

setup.cfg

@@ -25,7 +25,6 @@ install_requires =
     h5py
     fabric
     jinja2
-    joblib
     matplotlib
     natsort
     numba