Merge branch 'develop', bumpversion -> v1.1.8

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 1.1.6
+current_version = 1.1.8
 commit = True
 tag = True
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(\-(?P<release>[a-z]+))?

.pre-commit-config.yaml

@@ -0,0 +1,12 @@
+# Install pre-commit hooks via
+# pre-commit install
+
+# modernizer: make sure our code-base is Python 3 ready
+- repo: https://github.com/python-modernize/python-modernize.git
+  sha: a234ce4e185cf77a55632888f1811d83b4ad9ef2
+  hooks:
+  - id: python-modernize
+    exclude: ^docs/
+    args:
+      - --write
+      - --nobackups

.travis.yml

@@ -2,22 +2,13 @@
 dist: trusty
 language: python
 python:
-  - "2.6"
   - "2.7"
-  - "3.3"
   - "3.4"
   - "3.5"
   - "3.6"
 matrix:
   # mark build as complete as soon as the versions that may not fail is finished
   fast_finish: true
-  # these environment so far are allowed to fail
-  allow_failures:
-    - python: "2.6"
-    - python: "3.3"
-    - python: "3.4"
-    - python: "3.5"
-    - python: "3.6"
 notifications:
   slack:
     on_success: never
@@ -46,9 +37,11 @@ before_install:
   - sudo updatedb
 install: # python installations
   - pip install -U pip wheel setuptools
-  # at the moment need to install masci-tools manually since it is not uploaded to pypi yet
-  - pip install -e git+https://github.com/JuDFTteam/masci-tools@master#egg=masci-tools.git
+  - pip install pip==18.1
+  # at the moment we take this branch which fixes issues encountered in aiida-core due to byte read/write and python2/3 issues
+  - pip install -e git+https://github.com/PhilippRue/aiida_core.git@5d9051124a14fdff8bc79f4bde953f598603d614#egg=aiida_core
   - pip install -e .
+  - reentry scan
   - pip install codecov
 env:
   - TEST_TYPE="unittests"
@@ -63,16 +56,10 @@ script:
   ## First check if rabbitmq communication is working
   #- ./check_pika-rabbitmq.py | tee out_rmq_check
   #- ./verify_rmq_check.py
+  # choose tests to run via environment variables:
+  - export RUN_VORONOI='yes' 
   # Then run all tests
-  - ./run_all.sh
-  #- travis_wait 30 ./run_all.sh
-  # these tests fail at the moment because gfortran is too old
-  #- pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_dos_workflow
-  #- pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_gf_writeout_workflow
-  #- pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_scf_workflow
-  # these are fail because gfortran compilation of kkrimp does not work
-  #- pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_kkrimp_scf_workflow
-  #- pytest --cov-report=term-missing --cov-append --cov=aiida_kkr --ignore=jukkr -k Test_kkrimp_full_workflow
+  - bash ./run_all.sh
 after_success:
   - codecov
   #deploy to pypi using poetry

README.md

@@ -8,7 +8,7 @@
 
 # aiida-kkr
 
-AiiDA plugin for the KKR codes plus workflows and utility.
+[AiiDA](https://aiida.net) plugin for the [Jülich KKR codes](https://jukkr.fz-juelich.de) plus workflows and utility.
 
 ## Features
 
@@ -40,10 +40,11 @@ $ reentry scan -r aiida
 
 # Usage and Documentation
 
-See http://aiida-kkr.readthedocs.io for user's guide and API reference.
+* see http://aiida-kkr.readthedocs.io for user's guide and API reference.
+* check out http://judft.de and https://jukkr.fz-juelich.de for information of the KKR codes used by the plugin
 
 # Contribting guide
 
-* Under construction ...
+* Under construction
 * ...
 

aiida_kkr/__init__.py

@@ -1,6 +1,5 @@
 """
 AiiDA KKR
-
 """
 
-__version__ = "1.1.6"
+__version__ = "1.1.8"

aiida_kkr/calculations/__init__.py

@@ -3,3 +3,10 @@
 
 Register calculations via the "aiida.calculations" entry point in setup.json.
 """
+
+# import all calculations here to expose them in `aiida_kkr.calculations` directly
+from .voro import VoronoiCalculation
+from .kkr import KkrCalculation
+from .kkrimp import KkrimpCalculation
+# broken at the moment:
+#from .kkrimporter import KkrimporterCalculation