add Berny.trust property

README.md

@@ -14,7 +14,7 @@ In each step, it takes energy and Cartesian gradients as an input, and returns a
 
 The package implements a single optimization algorithm, which is an amalgam of several techniques, comprising the quasi-Newton method, redundant internal coordinates, an iterative Hessian approximation, a trust region scheme, and linear search. The algorithm is described in more detailed in the [documentation](https://jhrmnn.github.io/pyberny/algorithm.html).
 
-Several desirable features are missing at the moment but planned, some of them being actively worked on (help is always welcome): [crystal geometries](https://github.com/jhrmnn/pyberny/issues/5), [coordinate constraints](https://github.com/jhrmnn/pyberny/issues/14), [coordinate weighting](https://github.com/jhrmnn/pyberny/issues/32), [transition state search](https://github.com/jhrmnn/pyberny/issues/4).
+Several desirable features are missing at the moment but planned, some of them being actively worked on (help is always welcome): [crystal geometries](https://github.com/jhrmnn/pyberny/issues/5), [coordinate constraints](https://github.com/jhrmnn/pyberny/issues/14), [coordinate weighting](https://github.com/jhrmnn/pyberny/issues/32), [transition state search](https://github.com/jhrmnn/pyberny/issues/4).
 
 ## Installing
 

berny/berny.py

@@ -18,7 +18,7 @@
 else:
     from ._py2 import Generator  # noqa
 
-__version__ = '0.2.1'
+__version__ = '0.2.2'
 __all__ = ['Berny']
 
 defaults = {
@@ -114,6 +114,11 @@ def __next__(self):
         self._n += 1
         return self._state.geom
 
+    @property
+    def trust(self):
+        """Current trust radius."""
+        return self._state.trust
+
     def send(self, energy_gradients):  # noqa: D102
         log = self._log
         log.n = self._n

docs/api.rst

@@ -5,7 +5,9 @@ This covers all supported public API.
 
 .. module:: berny
 
-.. autofunction:: Berny
+.. autoclass:: Berny
+   :members:
+   :exclude-members: Point, send, throw
 
 .. autodata:: berny.berny.defaults
 
@@ -16,7 +18,7 @@ This covers all supported public API.
 .. autofunction:: optimize
 
 .. autoclass:: Logger
-   :members: __call__
+   :members:
 
 Geometry operations
 -------------------

docs/conf.py

@@ -52,6 +52,7 @@ def __getattr__(cls, name):
     '**': ['about.html', 'navigation.html', 'relations.html', 'searchbox.html']
 }
 htmlhelp_basename = f'{project}doc'
+autodoc_default_options = {'special-members': '__call__'}
 
 
 def skip_namedtuples(app, what, name, obj, skip, options):

pyproject.toml

@@ -4,7 +4,7 @@ skip-string-normalization = true
 
 [tool.poetry]
 name = "pyberny"
-version = "0.4.2"
+version = "0.4.3"
 description = "Molecular/crystal structure optimizer"
 readme = "README.md"
 authors = ["Jan Hermann <dev@jan.hermann.name>"]