Prepare release 0.4.1

openkim · Oct 7, 2022 · e60cddc · e60cddc
1 parent 8beae7f
commit e60cddc
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Showing 9 changed files with 28 additions and 27 deletions.
diff --git a/devtool/update_version.py b/devtool/update_version.py
@@ -31,7 +31,7 @@ def update_version(version, path, key, in_quotes=False, extra_space=False):
 if __name__ == "__main__":
     major = 0
     minor = 4
-    patch = 0
+    patch = 1
 
     mmp = f"{major}.{minor}.{patch}"
     mm = f"{major}.{minor}"

diff --git a/docs/source/auto_examples/auto_examples_jupyter.zip b/docs/source/auto_examples/auto_examples_jupyter.zip
diff --git a/docs/source/auto_examples/auto_examples_python.zip b/docs/source/auto_examples/auto_examples_python.zip
diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -4,6 +4,25 @@
 Change Log
 ==========
 
+v0.4.1 (2022/10/06)
+===================
+
+Added
+-----
+- Uncertainty quantification via MCMC (@yonatank93). New tutorial and explanation of
+  the functionality provided in the doc.
+- Issue and PR template
+
+Fixed
+-----
+- Linear regression model parameter shape
+- NN multispecies calculator to use parameters of all models
+
+Updated
+-------
+- Documentation on installing KLIFF and dependences
+
+
 v0.4.0 (2022/04/27)
 ===================
 

diff --git a/docs/source/conf.py b/docs/source/conf.py
@@ -38,7 +38,7 @@
 # The short X.Y version
 version = "0.4"
 # The full version, including alpha/beta/rc tags
-release = "0.4.0"
+release = "0.4.1"
 
 
 # -- General configuration ---------------------------------------------------

diff --git a/kliff/__init__.py b/kliff/__init__.py
@@ -1,4 +1,4 @@
-__version__ = "0.4.0"
+__version__ = "0.4.1"
 
 import warnings
 

diff --git a/kliff/descriptors/bispectrum/bispectrum.cpp b/kliff/descriptors/bispectrum/bispectrum.cpp
@@ -1666,19 +1666,13 @@ void Bispectrum::init_rootpqarray()
 inline void Bispectrum::jtostr(char * str_out, int const j)
 {
   if (j % 2 == 0) { sprintf(str_out, "%d", j / 2); }
-  else
-  {
-    sprintf(str_out, "%d/2", j);
-  }
+  else { sprintf(str_out, "%d/2", j); }
 }
 
 inline void Bispectrum::mtostr(char * str_out, int const j, int const m)
 {
   if (j % 2 == 0) { sprintf(str_out, "%d", m - j / 2); }
-  else
-  {
-    sprintf(str_out, "%d/2", 2 * m - j);
-  }
+  else { sprintf(str_out, "%d/2", 2 * m - j); }
 }
 
 void Bispectrum::print_clebsch_gordan(FILE * file)

diff --git a/kliff/descriptors/symmetry_function/sym_fn.cpp b/kliff/descriptors/symmetry_function/sym_fn.cpp
@@ -179,10 +179,7 @@ int Descriptor::read_parameter_file(FILE * const filePointer)
       iIndex = index;
       ++index;
     }
-    else
-    {
-      iIndex = speciesMap[s1];
-    }
+    else { iIndex = speciesMap[s1]; }
 
     std::string s2(spec2);
     std::map<std::string, int>::const_iterator jIter = speciesMap.find(s2);
@@ -193,10 +190,7 @@ int Descriptor::read_parameter_file(FILE * const filePointer)
       jIndex = index;
       ++index;
     }
-    else
-    {
-      jIndex = speciesMap[s2];
-    }
+    else { jIndex = speciesMap[s2]; }
 
     // store cutoff values
     rcut_2D_(iIndex, jIndex) = rcut_2D_(jIndex, iIndex) = cutoff;
@@ -386,10 +380,7 @@ int Descriptor::read_parameter_file(FILE * const filePointer)
     // store info into descriptor class
     set_feature_mean_and_std(normalize, size, means.data(), stds.data());
   }
-  else
-  {
-    normalize_ = false;
-  }
+  else { normalize_ = false; }
 
   // everything is OK
   return false;

diff --git a/kliff/descriptors/symmetry_function/sym_fn_bind.cpp b/kliff/descriptors/symmetry_function/sym_fn_bind.cpp
@@ -83,10 +83,7 @@ PYBIND11_MODULE(sf, m)
             py::tuple t(2);
             t[0] = zeta_py;
             if (grad) { t[1] = grad_zeta_py; }
-            else
-            {
-              t[1] = n;
-            }
+            else { t[1] = n; }
             return t;
           },
           py::arg("i"),