Merge branch 'release/4.1.0'

.github/workflows/CI.yaml

@@ -53,8 +53,10 @@ jobs:
       fail-fast: false
       matrix:
         os: [ubuntu-latest, windows-latest, macos-latest]
-        python-version : ['3.7', '3.8', '3.9', '3.10']
+        python-version : ['3.6', '3.7', '3.8', '3.9', '3.10']
         include:
+          - python-version: '3.6'
+            toxenv: "py37-cover,report,codecov"
           - python-version: '3.7'
             toxenv: "py37-cover,report,codecov"
           - python-version: '3.8'
@@ -76,7 +78,10 @@ jobs:
     - name: Install dependencies
       run: |
         python -m pip install --upgrade setuptools tox tox-conda
-        conda install numpy pandas scipy matplotlib
+        # Without this there's an odd error
+        if [ "$RUNNER_OS" == "Windows" ]; then
+          conda install numpy pandas scipy matplotlib
+        fi
         conda info
         conda env list
         pip --version

.build.info → .release.info

@@ -13,10 +13,19 @@ pytest --cov --cov-report xml:coverage.xml
 # scattered throughout the source code
 bumpversion major/minor/patch
 
+# Currently there is an issue with versioning
+# which means that setup.cfg metadata must be
+# updated manually
+
 # Finish branch
 git flow release finish x.y.z
 
-# Push, including tags
+# Push tags
 git push --tags
 
 # Check CI if project has been successfully pushed to pypi
+
+# Update conda recipe
+
+# Get latest hash
+grayskull pypi pygaps

CHANGELOG.rst

@@ -2,6 +2,14 @@
 Changelog
 =========
 
+4.1.0 (2022-03-02)
+------------------
+
+New features:
+
+* 🐍 Minimum python reduced to 3.6 to increase compatibility.
+* 🎆 pyGAPS is now (actually) on ``conda-forge``.
+
 4.0.0 (2022-02-23)
 ------------------
 

CONTRIBUTING.rst

@@ -92,8 +92,8 @@ For merging, you should:
 4. Add yourself to ``AUTHORS.rst``.
 
 .. [1] If you don't have all the necessary python versions available
-       locally you can rely on Travis - it will
-       `run the tests <https://travis-ci.org/pauliacomi/pyGAPS/pull_requests>`_
+       locally you can rely on GitHub - it will
+       `run the tests <https://github.com/pauliacomi/pyGAPS/actions>`_
        for each change you add in the pull request.
 
 

README.rst

@@ -149,24 +149,26 @@ the program in your research.
 Installation
 ============
 
-The easiest way to install pyGAPS is from the command line.
-Make sure that you have ``numpy``, ``scipy``, ``pandas`` and ``matplotlib``,
-as well as ``CoolProp`` already installed.
+The easiest way to install pyGAPS is from the command line. Using ``pip`` for
+example:
 
 .. code:: bash
 
     pip install pygaps
 
-`Anaconda/Conda <https://www.anaconda.com/>`__ is your best bet since it manages
-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.
+or `Anaconda/Conda <https://www.anaconda.com/>`__:
 
 .. code:: bash
 
-    conda create -n myenv python=3.8 numpy scipy pandas matplotlib
-    conda activate myenv
-    pip install pygaps
+    conda install -c conda-forge pygaps
+
+If you are just starting out, `Anaconda/Conda <https://www.anaconda.com/>`__ is
+a good bet since it manages virtual environments for you. Check out
+`<https://pygaps.readthedocs.io/en/master/installation.html>`__ for more
+details.
+
+Development
+===========
 
 To install the development branch, clone the repository from GitHub.
 Then install the package with pip either in regular or developer mode.
@@ -176,16 +178,14 @@ Then install the package with pip either in regular or developer mode.
     git clone https://github.com/pauliacomi/pyGAPS
 
     # then install
-    pip install pyGAPS/
+    pip install ./pyGAPS
 
     # or in editable/develop mode
-    pip install -e pyGAPS/
-
-Development
-===========
+    pip install -e ./pyGAPS
 
 If you want to contribute to pyGAPS or develop your own code from the package,
-check out the detailed information in CONTRIBUTING.rst.
+check out the detailed information in
+`<https://pygaps.readthedocs.io/en/master/contributing.html>`.
 
 Bugs or questions?
 ==================

conda_recipe/meta.yaml

@@ -1,34 +1,34 @@
 {% set name = "pygaps" %}
-{% set version = "4.0.2" %}
+{% set version = "4.1.0" %}
 
 package:
-  name: "{{ name|lower }}"
-  version: "{{ version }}"
+  name: {{ name|lower }}
+  version: {{ version }}
 
 source:
-  url: "https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz"
-  sha256: 2e9e15ab683f9a3f5044fd116e1a4d5215ee1705de38883d89a05eb6985c9e58
+  url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/pygaps-{{ version }}.tar.gz
+  sha256: 0914aa95ebdf8aa08276f9823d42fcc02c2b48538e3dabc11d06dc25ebde08ba
 
 build:
-  number: 0
-  noarch: python
+  skip: true  # [py<37]
   entry_points:
     - pygaps = pygaps.cli:main
-  script: "{{ PYTHON }} -m pip install . -vv"
+  script: {{ PYTHON }} -m pip install . -vv
+  number: 0
 
 requirements:
   host:
     - pip
-    - python >=3.6
+    - python
   run:
-    - python >=3.6
+    - python ~=3.7
     - numpy >=1.16.5
     - pandas
     - scipy >=1.6
-    - matplotlib
+    - matplotlib-base
     - coolprop >=6.0
     - gemmi
-    - importlib_resources   # [ py <3.9 ]
+    - importlib-resources  # [py<39]
     - requests
     - xlrd >=1.1
     - xlwt >=1.3
@@ -37,28 +37,17 @@ requirements:
 test:
   imports:
     - pygaps
-    - pygaps.characterisation
-    - pygaps.cli
-    - pygaps.core
-    - pygaps.data
-    - pygaps.graphing
-    - pygaps.iast
-    - pygaps.modelling
-    - pygaps.parsing
-    - pygaps.utilities
   commands:
+    - pip check
     - pygaps --help
   requires:
-    - coverage
-    - nose
-    - pytest
-    - pytest-cov
+    - pip
 
 about:
-  home: "https://github.com/pauliacomi/pygaps"
-  license: "MIT"
-  license_family: "MIT"
-  license_file: "LICENSE"
+  home: https://github.com/pauliacomi/pygaps
+  license: MIT
+  license_family: MIT
+  license_file: LICENSE
   summary: "A framework for processing adsorption data for porous materials"
   doc_url: "https://pygaps.readthedocs.io"
   dev_url: "https://github.com/pauliacomi/pygaps"

docs/installation.rst

@@ -2,25 +2,25 @@
 Installation
 ============
 
-pyGAPS is made for modern versions of Python, currently requiring at least Python 3.7.
+pyGAPS is made for modern versions of Python, currently requiring at least Python 3.6.
 
 Command line
 ============
 
 The installation process should take care of the dependencies for you.
-If using pip all you need to do is::
+If using ``pip`` all you need to do is::
 
     pip install pygaps
 
 We recommend using the `Anaconda/Conda <https://www.anaconda.com/>`__ environment,
 as it preinstalls most required dependencies as well as making
-managing environments a breeze.
+managing environments a breeze. To create a new environment with pyGAPS:
 
 .. code-block:: bash
 
-    conda create -n py3 python=3.8 numpy scipy pandas matplotlib CoolProp
-    conda activate py3
-    pip install pygaps
+    conda create -n myenv python=3.8
+    conda activate myenv
+    conda install pygaps
 
 To install the development branch, clone the repository from Github. Then
 install the package, in regular or editable mode
@@ -30,10 +30,10 @@ install the package, in regular or editable mode
     git clone https://github.com/pauliacomi/pyGAPS
 
     # then install
-    pip install ./pyGAPS/
+    pip install ./pyGAPS
 
     # alternatively in developer mode
-    pip install -e ./pyGAPS/
+    pip install -e ./pyGAPS
 
 Dependencies
 ============

pyproject.toml

@@ -10,7 +10,7 @@ build-backend = "setuptools.build_meta"
 [tool.setuptools_scm]
 write_to = "src/pygaps/_version.py"
 local_scheme = 'dirty-tag'
-fallback_version = '4.0.2'
+fallback_version = '4.1.0'
 
 # linting: pylint
 [tool.pylint.basic]

setup.cfg

@@ -1,12 +1,12 @@
 [bumpversion]
-current_version = 4.0.2
+current_version = 4.1.0
 commit = True
 tag = False
 message = '{current_version} → {new_version}'
 
 [metadata]
 name = pygaps
-version = 4.0.2
+version = 4.1.0
 description = A framework for processing adsorption data for porous materials.
 long_description = file: README.rst
 long_description_content_type = text/x-rst
@@ -27,6 +27,7 @@ classifiers =
 	Operating System :: POSIX
 	Operating System :: Microsoft :: Windows
 	Programming Language :: Python :: 3 :: Only
+	Programming Language :: Python :: 3.6
 	Programming Language :: Python :: 3.7
 	Programming Language :: Python :: 3.8
 	Programming Language :: Python :: 3.9
@@ -40,7 +41,7 @@ classifiers =
 package_dir =
 	=src
 packages = find:
-python_requires = >=3.7
+python_requires = >=3.6
 zip_safe = True
 include_package_data = True
 tests_require =
@@ -50,7 +51,7 @@ tests_require =
 	nose
 install_requires =
 	numpy >= 1.16.5
-	scipy >= 1.6
+	scipy >= 1.4
 	pandas
 	matplotlib
 	coolprop >= 6.0
@@ -75,6 +76,10 @@ console_scripts =
 
 [options.extras_require]
 dev =
+	pytest
+	pytest-cov
+	coverage[toml]
+	nose
 	yapf
 	isort
 	pylint

src/pygaps/__init__.py

@@ -9,7 +9,7 @@
     from ._version import version
     __version__ = version
 except ImportError:
-    __version__ = '4.0.2'
+    __version__ = '4.1.0'
 
 import sys
 from .logging import logger

src/pygaps/characterisation/area_bet.py

@@ -382,3 +382,8 @@ def bet_parameters(slope, intercept, cross_section):
     p_monolayer = 1 / (numpy.sqrt(c_const) + 1)
     bet_area = n_monolayer * cross_section * (10**(-18)) * constants.Avogadro
     return n_monolayer, p_monolayer, c_const, bet_area
+
+
+def simple_bet(pressure, n_monolayer, c_const):
+    """A simple BET equation returning loading at a pressure."""
+    return (n_monolayer * c_const * pressure / (1 - pressure) / (1 - pressure + c_const * pressure))

src/pygaps/characterisation/area_lang.py

@@ -333,3 +333,8 @@ def langmuir_parameters(slope, intercept, cross_section):
     langmuir_const = 1 / (intercept * n_monolayer)
     langmuir_area = n_monolayer * cross_section * (10**(-18)) * constants.Avogadro
     return n_monolayer, langmuir_const, langmuir_area
+
+
+def simple_lang(pressure, n_total, k_const):
+    """A simple Langmuir equation returning loading at a pressure."""
+    return (n_total * k_const * pressure / (1 + k_const * pressure))

src/pygaps/parsing/sqlite.py

@@ -39,7 +39,9 @@ def wrapper(*args, **kwargs):
 
         db_path = kwargs.get('db_path', DATABASE)
         db_path = db_path if db_path else DATABASE
-        conn = sqlite3.connect(db_path)
+        # TODO deprecate 3.6: switch below
+        # conn = sqlite3.connect(db_path)
+        conn = sqlite3.connect(str(db_path))
         conn.row_factory = sqlite3.Row
 
         try:

src/pygaps/utilities/sqlite_db_creator.py

@@ -24,7 +24,11 @@ def db_create(pth: str, verbose: bool = False):
         db_execute_general(pragma, pth, verbose=verbose)
 
     # Get json files
-    import importlib.resources as importlib_resources
+    try:
+        import importlib.resources as importlib_resources
+    # TODO Deprecation after PY>3.6
+    except ImportError:
+        import importlib_resources as importlib_resources
 
     # Get and upload adsorbate property types
     ads_props_json = importlib_resources.read_text('pygaps.data', 'adsorbate_props.json')

src/pygaps/utilities/sqlite_utilities.py

@@ -26,7 +26,9 @@ def db_execute_general(
     """
     # Attempt to connect
     try:
-        with sqlite3.connect(pth) as db:
+        # TODO deprecate 3.6: switch below
+        # with sqlite3.connect(pth) as db:
+        with sqlite3.connect(str(pth)) as db:
 
             # Get a cursor object
             cursor = db.cursor()