build based on 5a34745

stable

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-v2.2.0
+v2.2.1

v2

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-v2.2.0
+v2.2.1

v2.2

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-v2.2.0
+v2.2.1

v2.2.1/.documenter-siteinfo.json

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+{"documenter":{"julia_version":"1.10.4","generation_timestamp":"2024-06-05T21:05:24","documenter_version":"1.4.1"}}

v2.2.1/assets/ComplexMixtures.py

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+#
+# ComplexMixtures.py
+#
+# A Python module to provide an interface for the Julia ComplexMixtures.jl package.
+# 
+# See: https://m3g.github.com/ComplexMixtures.jl
+#
+# Author: L. Martinez / IQ-Unicamp, 2023.
+#
+# This script is adapted to version 2.0 of ComplexMixtures.jl
+#
+import sys
+
+#
+# Check juliacall installation
+#
+try :
+    print("Loading juliacall: on the first call this will install the julia executable.")
+    from juliacall import Main as jl
+except :
+    print("""
+
+    juliacall module not found. Install it with: 
+
+    pip install juliacall
+
+    """)
+    sys.exit()
+
+#
+# Install and load necessary julia packages
+#
+try :
+    jl.seval("import ComplexMixtures as cm")
+    jl.seval("import PDBTools as pdb")
+except :
+    print("Installing the ComplexMixtures and PDBTools julia packages...")
+    jl.Pkg.add("ComplexMixtures")
+    jl.Pkg.add("PDBTools")
+    jl.seval("import ComplexMixtures as cm")
+    jl.seval("import PDBTools as pdb")
+
+#
+# Interfaces
+#
+
+# From PDBTools
+readPDB = jl.pdb.readPDB
+select = jl.pdb.select
+
+# From ComplexMixtures
+AtomSelection = jl.cm.AtomSelection
+Trajectory = jl.cm.Trajectory
+SoluteGroup = jl.cm.SoluteGroup
+SolventGroup = jl.cm.SolventGroup
+Options = jl.cm.Options
+save = jl.cm.save
+load = jl.cm.load
+write = jl.cm.write
+contributions = jl.cm.contributions
+coordination_number = jl.cm.coordination_number
+gr = jl.cm.gr
+overview = jl.cm.overview
+
+# For the possibly multi-threaded call to mddf, we need to disable the garbage collector
+def mddf(*args, **kwargs) :
+    jl.GC.enable(False)
+    result = jl.cm.mddf(*args, **kwargs)
+    jl.GC.enable(True)
+    return result
+
+# Covert python lists to julia arrays
+def list(python_list) :
+    return jl.map(jl.identity, python_list)
+
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