Merge branch 'release/2.0.1'

CHANGELOG.rst

@@ -2,6 +2,13 @@
 Changelog
 =========
 
+2.0.1 (2019-07-08)
+------------------
+
+ * Fixed error in dft kernel acquisition.
+ * Removed duplicate plot generation from virial initial henry.
+ * Fixed Appveyor testing.
+
 2.0.0 (2019-07-08)
 ------------------
 

README.rst

@@ -32,7 +32,7 @@ adsorption data analysis and fitting written in Python 3.
 
 .. |commits-since| image:: https://img.shields.io/github/commits-since/pauliacomi/pygaps/v1.6.1/develop.svg
     :alt: Commits since latest release
-    :target: https://github.com/pauliacomi/pygaps/compare/v2.0.0...develop
+    :target: https://github.com/pauliacomi/pygaps/compare/v2.0.1...develop
 
 .. |docs| image:: https://readthedocs.org/projects/pygaps/badge/?style=flat
     :target: https://readthedocs.org/projects/pygaps
@@ -151,7 +151,7 @@ environments for you. First create a new environment and use conda to
 install the dependencies (or start with one that already has a full
 instalation). Then use pip inside your environment.
 
-.. code-block:: bat
+.. code-block:: bash
 
     conda create -n myenv python=3 numpy scipy pandas matplotlib
     conda activate myenv
@@ -164,10 +164,10 @@ Then install the package with pip either in regular or developer mode.
 
     git clone https://github.com/pauliacomi/pyGAPS
 
-    // then install
+    # then install
     pip install pyGAPS/
 
-    // or developer mode
+    # or developer mode
     pip install -e pyGAPS/
 
 Development

appveyor.yml

@@ -1,91 +1,77 @@
+# vm image to use
+image:
+- Visual Studio 2017
+
+# version number to title
 version: '{branch}-{build}'
+
+# Not an MSBuild project
 build: off
+
+# preserve pip caches between builds
 cache:
   - '%LOCALAPPDATA%\pip\Cache'
 
-matrix:
-    fast_finish: true
+# no need to clone entire repo
+clone_depth: 5
+
+# If required to fail fast
+# matrix:
+#     fast_finish: true
 
 environment:
-  global:
-    WITH_COMPILER: 'cmd /E:ON /V:ON /C .\ci\appveyor-with-compiler.cmd'
+  CONDA_ROOT: 'C:\Miniconda3-x64'
 
   matrix:
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      PYTHON_VERSION: '3.5'
-      PYTHON_ARCH: '32'
-      CONDA_PY: '35'
-
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      PYTHON_VERSION: '3.5'
-      PYTHON_ARCH: '64'
-      CONDA_PY: '35'
-
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      PYTHON_VERSION: '3.6'
-      PYTHON_ARCH: '32'
-      CONDA_PY: '36'
-
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      PYTHON_VERSION: '3.6'
-      PYTHON_ARCH: '64'
-      CONDA_PY: '36'
-
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      PYTHON_VERSION: '3.7'
-      PYTHON_ARCH: '32'
-      CONDA_PY: '37'
-
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      PYTHON_VERSION: '3.7'
-      PYTHON_ARCH: '64'
-      CONDA_PY: '37'
-
-
-# We always use a 64-bit machine, but can build x86 distributions
-# with the PYTHON_ARCH variable (which is used by CMD_IN_ENV).
-platform:
-  - x64
+    - PYTHON_VERSION: '3.5'
+      platform: x86
+
+    - PYTHON_VERSION: '3.5'
+      platform: x64
+
+    - PYTHON_VERSION: '3.6'
+      platform: x86
 
+    - PYTHON_VERSION: '3.6'
+      platform: x64
+
+    - PYTHON_VERSION: '3.7'
+      platform: x86
+
+    - PYTHON_VERSION: '3.7'
+      platform: x64
+
+# initial commands
 init:
-  - echo %PYTHON_VERSION% %MINICONDA%
+  - echo %PYTHON_VERSION%
+
+# setup stage
 install:
-  - powershell .\ci\appveyor-bootstrap.ps1
-  - CALL "%CONDA_ROOT%\\Scripts\\activate.bat"
 
   # install our build environment
+  - CALL "%CONDA_ROOT%\\Scripts\\activate.bat"      # run activation script
   - conda config --set always_yes yes               # always yes
-  - conda config --append channels conda-forge      # add conda forge to channel list
   - conda update -q conda                           # update (quiet)
-  - activate
+  - conda install conda-build                       # install conda-build
 
   # get the conda info
   - conda info -a
 
-  # install required packages
-  - conda create -q -n testenv-%PYTHON_VERSION% python=%PYTHON_VERSION%
-            setuptools
-            pip
-            coverage
-            pytest>3.1
-            pytest-cov
-            numpy
-            pandas
-            scipy
-            matplotlib
-  - activate testenv-%PYTHON_VERSION%
-
-  # Now build the module
-  - '%WITH_COMPILER% pip install -ve .'
+  # create environment with dependencies
+  - conda env create -q -n testenv-%PYTHON_VERSION% -f ./conda_recipe/requirements.yaml python=%PYTHON_VERSION%
+  - conda activate testenv-%PYTHON_VERSION%
+
+  # Now install the module
+  - 'pip install -ve .'
 
+# actual testing performed
 test_script:
   - pytest --cov --cov-report=term-missing -vv
 
-
+# cleanup the environment
 after_test:
-  # cleanup the environment
-  - deactivate
 
+# stuff to do on fail
 on_failure:
 
 artifacts:

ci/templates/appveyor.yml

@@ -1,78 +1,67 @@
+# vm image to use
+image:
+- Visual Studio 2017
+
+# version number to title
 version: '{branch}-{build}'
+
+# Not an MSBuild project
 build: off
+
+# preserve pip caches between builds
 cache:
   - '%LOCALAPPDATA%\pip\Cache'
 
-matrix:
-    fast_finish: true
+# no need to clone entire repo
+clone_depth: 5
+
+# If required to fail fast
+# matrix:
+#     fast_finish: true
 
 environment:
-  global:
-    WITH_COMPILER: 'cmd /E:ON /V:ON /C .\ci\appveyor-with-compiler.cmd'
+  CONDA_ROOT: 'C:\Miniconda3-x64'
 
   matrix:
 {% for env, config in tox_environments|dictsort %}{{ '' }}{% if env.startswith(('py2', 'py3')) %}
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      PYTHON_VERSION: '{{ env[2] }}.{{ env[3] }}'
-      PYTHON_ARCH: '32'
-      CONDA_PY: '{{ env[2:4] }}'
-
-    - CONDA_ROOT: 'C:\Miniconda3_64'
-      {%- if env.startswith(('py2', 'py34')) %}
+    - PYTHON_VERSION: '{{ env[2] }}.{{ env[3] }}'
+      platform: x86
 
-      WINDOWS_SDK_VERSION: v7.{{ '1' if env.startswith('py3') else '0' }}
-      {%- endif %}
-
-      PYTHON_VERSION: '{{ env[2] }}.{{ env[3] }}'
-      PYTHON_ARCH: '64'
-      CONDA_PY: '{{ env[2:4] }}'
+    - PYTHON_VERSION: '{{ env[2] }}.{{ env[3] }}'
+      platform: x64
 
 {% endif %}{% endfor %}
 
-# We always use a 64-bit machine, but can build x86 distributions
-# with the PYTHON_ARCH variable (which is used by CMD_IN_ENV).
-platform:
-  - x64
-
+# initial commands
 init:
-  - echo %PYTHON_VERSION% %MINICONDA%
+  - echo %PYTHON_VERSION%
+
 install:
-  - powershell .\ci\appveyor-bootstrap.ps1
-  - CALL "%CONDA_ROOT%\\Scripts\\activate.bat"
 
   # install our build environment
+  - CALL "%CONDA_ROOT%\\Scripts\\activate.bat"      # run activation script
   - conda config --set always_yes yes               # always yes
-  - conda config --append channels conda-forge      # add conda forge to channel list
   - conda update -q conda                           # update (quiet)
-  - activate
+  - conda install conda-build                       # install conda-build
 
   # get the conda info
   - cmd: conda info -a
 
-  # install required packages
-  - cmd: conda create -q -n testenv python=%PYTHON_VERSION%
-            setuptools
-            pip
-            coverage
-            pytest>3.1
-            pytest-cov
-            numpy
-            pandas
-            scipy
-            matplotlib
-  - activate testenv
-
-  # Now build the module
-  - '%WITH_COMPILER% pip install -ve .'
+  # create environment with dependencies
+  - conda env create -q -n testenv-%PYTHON_VERSION% -f ./conda_recipe/requirements.yaml python=%PYTHON_VERSION%
+  - conda activate testenv-%PYTHON_VERSION%
 
+  # Now install the module
+  - 'pip install -ve .'
+
+# actual testing performed
 test_script:
   - pytest --cov --cov-report=term-missing -vv
 
-
+# cleanup the environment
 after_test:
-  # cleanup the environment
-  - deactivate
 
+# stuff to do on fail
 on_failure:
 
 artifacts:

conda_recipe/meta.yaml

@@ -1,5 +1,5 @@
 {% set name = "pygaps" %}
-{% set version = "2.0.0" %}
+{% set version = "version = release = '2.0.1'" %}
 
 package:
   name: "{{ name|lower }}"

conda_recipe/requirements.yaml

@@ -0,0 +1,17 @@
+name: testenv
+channels:
+  - conda-forge
+dependencies:
+    - pip
+    - numpy >=1.13
+    - scipy >=1.0.0
+    - pandas >=0.21.1
+    - matplotlib >=2.1
+    - xlrd >=1.1
+    - xlwt >=1.3
+    - requests
+# testing
+    - pytest
+    - pytest-cov
+    - coverage
+    - nose

docs/conf.py

@@ -64,7 +64,7 @@ def __getattr__(cls, name):
 year = '2019'
 author = 'Paul Iacomi'
 copyright = '{0}, {1}'.format(year, author)
-version = release = '2.0.0'
+version = release = '2.0.1'
 
 # Add any paths that contain templates here, relative to this directory.
 templates_path = ['.']