v0.4 release, plus updated docs and build system (#2)

CHANGELOG.rst

@@ -0,0 +1,21 @@
+v0.4
+====
+
+- Updated matador dependency PyPI versions > 0.9.
+- Added ``compute_mode="manual"`` to just generate structures without relaxing
+- Added GitHub CI
+- Rescale cell volume after crossover to maintain density
+- QoL updates to printing and loading mutations
+- Allow arbitrary ASE calculator to be used in relaxations
+
+v0.3
+====
+
+- New keyword: ``sandbagging``. When enabled, fitness penalties will be applied to successive sampling of the same region of composition space. By default, the modifier is a multiplicative factor of 0.95 to all compositions within a hypersphere of radius 0.05.
+- ``compute_mode='slurm'`` that makes use of array jobs for "infinite" horizontal scalability
+- improved documentation and examples
+
+.. |MIT License| image:: https://img.shields.io/badge/license-MIT-blue.svg
+   :target: https://github.com/ml-evs/ilustrado/blob/master/LICENSE
+.. |Documentation Status| image:: https://readthedocs.org/projects/ilustrado/badge/?version=latest
+   :target: https://ilustrado.readthedocs.io/en/latest/?badge=latest

INSTALL.rst

@@ -0,0 +1,6 @@
+Installation
+============
+
+Should be a simple as cloning this repository, then running ``pip install .`` inside this directory, preferably in a fresh virtual environment.
+
+To use CASTEP, the desired binary should be found on your ``$PATH`` as ``castep``, or specified in the initialisation script. The ``voronoi_shuffle`` mutation currently requires some closed source code, unfortunately :(

README.rst

@@ -36,13 +36,6 @@ Limitations:
 - Due to the way it initialised in our group, generation of random structures is not performed as part of ilustrado. Instead, we typically start from a phase diagram that has already been well-sampled with a random search.
 - None of the mutation or crossover operators make use of symmetry.
 
-New in v0.3b:
--------------
-
-- New keyword: ``sandbagging``. When enabled, fitness penalties will be applied to successive sampling of the same region of composition space. By default, the modifier is a multiplicative factor of 0.95 to all compositions within a hypersphere of radius 0.05.
-- ``compute_mode='slurm'`` that makes use of array jobs for "infinite" horizontal scalability
-- improved documentation and examples
-
 .. |MIT License| image:: https://img.shields.io/badge/license-MIT-blue.svg
    :target: https://github.com/ml-evs/ilustrado/blob/master/LICENSE
 .. |Documentation Status| image:: https://readthedocs.org/projects/ilustrado/badge/?version=latest

docs/src/changelog.rst

@@ -0,0 +1 @@
+../../CHANGELOG.rst

docs/src/conf.py

@@ -21,6 +21,8 @@
 import sys
 import sphinx_rtd_theme
 
+from ilustrado import __version__
+
 
 # -- General configuration ------------------------------------------------
 
@@ -63,9 +65,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = '0.3b'
+version = __version__
 # The full version, including alpha/beta/rc tags.
-release = '0.3b'
+release = __version__
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

docs/src/index.rst

@@ -3,5 +3,7 @@
 .. toctree::
     :hidden:
     :maxdepth: 2
-
+
+    install
+    changelog
     Python API <modules>

docs/src/readme.rst

@@ -0,0 +1 @@
+../../README.rst

ilustrado/__init__.py

@@ -0,0 +1 @@
+__version__ = "0.4.0"

setup.py

@@ -2,12 +2,7 @@
 from subprocess import check_output
 import os
 
-try:
-    __version__ = check_output(["git", "describe", "--tags"]).decode("utf-8").strip()
-    __version__ += '+' + (check_output(['git', 'rev-parse', '--abbrev-ref', 'HEAD'])
-                          .decode('utf-8').strip())
-except:
-    __version__ = 'xxx'
+from ilustrado import __version__
 
 with open('requirements/requirements.txt', 'r') as f:
     requirements = [line.strip() for line in f.readlines()]