Develop (qmlcode#40)

* option to calculate only subset of atoms in local representations (qmlcode#26)

* option to calculate only subset of atoms in local representations
* added reference calculation of representations
* finalized reference testing

* fixed error in test

* Atomic kernels memory (qmlcode#27)

* Added local kernels and tests for local kernels

* Slatm (qmlcode#28)

* Updated SLATM, removed ASE, updated docs, updated SLATM tests case

* Added F90 version of get_sbot in SLATM

* Added F2py implementation of get_sbop in slatm

* Fixed remaining issues with f90-slatm, works for global and local now.

* Added testcases for local SLATM

* Removed dead code from slatm.py

* Linear kernel (qmlcode#29)

* Added linear kernel and test

* Updated documentation for kernels and removed compiler warning (from frepresentations)

* Added global ARAD kernel and test

* Linalg (qmlcode#30)

* Added MKL discovery

* Updated cho_solve and cho_invert, so input is conserved

* Added busch-kaufman factorization solver and inversion (DSYTRS)

* Linear kernel (qmlcode#31)

* Added linear kernel and test

* Updated documentation for kernels and removed compiler warning (from frepresentations)

* Added global ARAD and linear global kernel

* Corrected ARAD global kernel to L2 distance

* Bob bug (qmlcode#33)

* Fixed ordering in Bob, added integration test

* Tightened threshold in Bob integration test to 2.8 kcal/mol

* Fchl main (qmlcode#37)

* Added ARAS->FCHL code

* updated fchl kernels code

* Cleaned up FCHL code, parallelized weight ksi functions

* Factor 4 speed in three-body term

* Updated alchemy and speed

* Added global FCHL kernel

* Fixed initialization bug in FCHL global kernel

* Fixed clearing of self-dotprodicts, and removed excessive OMP memory use

* More parallelization issues fixed in FCHL

* Fixed 3-body parallelization, added atomic kernels, added option for no alchemy

* Fixed parallelization memory, added force kernels to FCHL

* Added two- and three-body exponenets as parameters

* Added alchemy module, added custom alchemy vectors.

* Updated parallelization etc.

* Fchl module (qmlcode#34)

* Updated to module and added screening function

* Fixed bug in cut-off function.

* Removed debug output from cut-off function.

* Added FCHL to develop branch

* Updated clang->gcc in macos installation instructions, hattip geoff hutchison

* Updated autodeployment to GH pages and PyPI

* Updated version number

docs/source/conf.py

@@ -55,9 +55,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = u'0.3.1'
+iversion = u'0.4.0'
 # The full version, including alpha/beta/rc tags.
-release = u'0.3.1'
+release = u'0.4.0'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

setup.py

@@ -5,9 +5,9 @@
 
 __author__ = "Anders S. Christensen"
 __copyright__ = "Copyright 2016"
-__credits__ = ["Anders S. Christensen (2016) https://github.com/qmlcode/qml"]
+__credits__ = ["Anders S. Christensen et al. (2016) https://github.com/qmlcode/qml"]
 __license__ = "MIT"
-__version__ = "0.3.1"
+__version__ = "0.4.0"
 __maintainer__ = "Anders S. Christensen"
 __email__ = "andersbiceps@gmail.com"
 __status__ = "Beta"