From cd81995bd5c288881fdd08f627bbceb165d41971 Mon Sep 17 00:00:00 2001
From: Jan Hermann <dev@jan.hermann.name>
Date: Fri, 17 May 2019 11:47:16 +0200
Subject: [PATCH] add Berny.trust property

---
 README.md      | 2 +-
 berny/berny.py | 7 ++++++-
 docs/api.rst   | 6 ++++--
 docs/conf.py   | 1 +
 pyproject.toml | 2 +-
 5 files changed, 13 insertions(+), 5 deletions(-)

diff --git a/README.md b/README.md
index 39ebbc9..80be37d 100644
--- a/README.md
+++ b/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
 
diff --git a/berny/berny.py b/berny/berny.py
index 659764e..df8a368 100644
--- a/berny/berny.py
+++ b/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
diff --git a/docs/api.rst b/docs/api.rst
index 5b895cf..8676009 100644
--- a/docs/api.rst
+++ b/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
 -------------------
diff --git a/docs/conf.py b/docs/conf.py
index 0ddce78..36611af 100644
--- a/docs/conf.py
+++ b/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):
diff --git a/pyproject.toml b/pyproject.toml
index 5943034..8d15d59 100644
--- a/pyproject.toml
+++ b/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>"]