Merge branch 'release/4.0.2'

CHANGELOG.rst

@@ -7,6 +7,11 @@ Changelog
 
 New features:
 
+* ⚠️ To reduce import bloat pyGAPS is now **modular**. Previously global
+  functions must be accessed through submodules. For example:
+  ``pygaps.area_BET`` now must be imported from
+  ``pygaps.characterisation.area_BET``.
+* 🎆 pyGAPS is now on ``conda-forge``
 * Volumetric adsorbed amount is now given in either ``volume_gas`` or
   `volume_liquid` basis, corresponding to the volume amount the adsorbate would
   occupy in the bulk gas phase, or the volume of an ideal liquid phase of
@@ -23,7 +28,7 @@ New features:
 
 Changes:
 
-* Minimum python is now 3.7, maximum increased to 3.10.
+* ⚠️ Minimum python is now 3.7, maximum increased to 3.10.
 * Removed the need to pass DataFrame column names with the ``other_keys``
   syntax. PointIsotherms, now save *all* passed DataFrame columns.
 * Smart assigning of isotherm metadata caused confusion and was removed.

conda_recipe/meta.yaml

@@ -1,5 +1,5 @@
 {% set name = "pygaps" %}
-{% set version = "4.0.1" %}
+{% set version = "4.0.2" %}
 
 package:
   name: "{{ name|lower }}"

pygaps/meta.yaml

@@ -0,0 +1,54 @@
+{% set name = "pygaps" %}
+{% set version = "4.0.1" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+build:
+  skip: true  # [py<37]
+  entry_points:
+    - pygaps = pygaps.cli:main
+  script: {{ PYTHON }} -m pip install . -vv
+  number: 0
+
+source:
+  url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/pygaps-{{ version }}.tar.gz
+  sha256: 5bdf02b497a955b19114bff9e42bce39fb133324da10a2d1c3e978b2ad452fc4
+
+requirements:
+  host:
+    - pip
+    - python
+  run:
+    - coolprop >=6.0
+    - gemmi
+    - importlib-resources  # [py<39]
+    - matplotlib-base
+    - numpy >=1.16.5
+    - openpyxl
+    - pandas
+    - python
+    - requests
+    - scipy >=1.6
+    - xlrd >=1.1
+    - xlwt >=1.3
+
+test:
+  imports:
+    - pygaps
+  commands:
+    - pip check
+    - pygaps --help
+  requires:
+    - pip
+
+about:
+  home: https://github.com/pauliacomi/pygaps
+  summary: A framework for processing adsorption data for porous materials.
+  license: MIT
+  license_file: LICENSE
+
+extra:
+  recipe-maintainers:
+    - pauliacomi

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 = '4.0.1'
+fallback_version = '4.0.2'
 
 # linting: pylint
 [tool.pylint.basic]
@@ -52,7 +52,7 @@ line_length = 120
 known_first_party = "pygaps"
 default_section = "THIRDPARTY"
 forced_separate = "test_pygaps"
-skip = [".tox",".eggs","ci/templates","build","dist"]
+skip = [".tox", ".eggs", "ci/templates", "build", "dist"]
 
 # testing: pytest.py
 [tool.pytest.ini_options]

setup.cfg

@@ -1,12 +1,12 @@
 [bumpversion]
-current_version = 4.0.1
+current_version = 4.0.2
 commit = True
 tag = False
 message = '{current_version} → {new_version}'
 
 [metadata]
 name = pygaps
-version = 4.0.1
+version = 4.0.2
 description = A framework for processing adsorption data for porous materials.
 long_description = file: README.rst
 long_description_content_type = text/x-rst
@@ -30,6 +30,7 @@ classifiers =
 	Programming Language :: Python :: 3.7
 	Programming Language :: Python :: 3.8
 	Programming Language :: Python :: 3.9
+	Programming Language :: Python :: 3.10
 	Programming Language :: Python :: Implementation :: CPython
 	Intended Audience :: Science/Research
 	Topic :: Scientific/Engineering :: Physics
@@ -60,9 +61,13 @@ install_requires =
 	requests
 	importlib_resources; python_version < "3.9"
 
+[options.packages.find]
+where = src
+
 [options.package_data]
 * = *.txt, *.rst
-hello = *.msg
+pygaps.data = *
+pygaps.data.kernels = *.csv
 
 [options.entry_points]
 console_scripts =
@@ -91,9 +96,6 @@ docs =
 	nbsphinx
 	furo
 
-[options.packages.find]
-where = src
-
 [bumpversion:file:setup.cfg]
 search = version = {current_version}
 replace = version = {new_version}

src/pygaps/__init__.py

@@ -9,7 +9,7 @@
     from ._version import version
     __version__ = version
 except ImportError:
-    __version__ = '4.0.1'
+    __version__ = '4.0.2'
 
 import sys
 from .logging import logger

src/pygaps/characterisation/psd_kernel.py

@@ -4,8 +4,6 @@
 scope of this program.
 """
 
-from pathlib import Path
-
 import numpy
 import pandas
 from scipy import interpolate
@@ -14,14 +12,11 @@
 from pygaps.core.adsorbate import Adsorbate
 from pygaps.core.modelisotherm import ModelIsotherm
 from pygaps.core.pointisotherm import PointIsotherm
+from pygaps.data import KERNELS
 from pygaps.utilities.exceptions import CalculationError
 from pygaps.utilities.exceptions import ParameterError
 from pygaps.utilities.math_utilities import bspline
 
-_KERNELS = {
-    'DFT-N2-77K-carbon-slit': Path(__file__).parent / 'kernels' / 'DFT-N2-77K-carbon-slit.csv',
-}
-
 _LOADED = {}  # We will keep loaded kernels here
 
 
@@ -145,10 +140,7 @@ def psd_dft(
         raise ParameterError("Isotherm adsorbate is not known, cannot calculate PSD.")
 
     # Get an internal kernel, otherwise assume it is a path
-    if kernel in _KERNELS:
-        kernel_path = _KERNELS[kernel]
-    else:
-        kernel_path = kernel
+    kernel_path = KERNELS.get(kernel, kernel)
 
     # Get units
     if kernel_units is None:
@@ -205,8 +197,16 @@ def psd_dft(
     loading = loading[minimum:maximum + 1]
 
     # Call the DFT function
-    pore_widths, pore_dist, pore_vol_cum, kernel_final_loading = psd_dft_kernel_fit(
-        pressure, loading, kernel_path, bspline_order
+    (
+        pore_widths,
+        pore_dist,
+        pore_vol_cum,
+        kernel_final_loading,
+    ) = psd_dft_kernel_fit(
+        pressure,
+        loading,
+        kernel_path,
+        bspline_order,
     )  # mmol/g
 
     if verbose:
@@ -373,7 +373,8 @@ def _load_kernel(path: str):
     if path in _LOADED:
         return _LOADED[path]
 
-    raw_kernel = pandas.read_csv(path, index_col=0)
+    with open(path, encoding="utf8") as fp:
+        raw_kernel = pandas.read_csv(fp, index_col=0)
 
     # add a 0 in the dataframe for interpolation between lowest values
     raw_kernel = raw_kernel.append(

src/pygaps/data/__init__.py

@@ -12,7 +12,8 @@
     import importlib.resources as importlib_resources
     from importlib.resources import files as importlib_resources_files
 except ImportError:
-    # Try backported to PY<37 `importlib_resources`.
+    # TODO Deprecation after PY<39
+    # Use backported `importlib_resources`.
     import importlib_resources as importlib_resources
     from importlib_resources import files as importlib_resources_files
 
@@ -41,3 +42,9 @@ def load_data():
 
     MATERIAL_LIST.extend(materials_from_db(verbose=False))
     ADSORBATE_LIST.extend(adsorbates_from_db(verbose=False))
+
+
+_kernel_res = importlib_resources_files('pygaps.data.kernels')
+KERNELS = {
+    'DFT-N2-77K-carbon-slit': _kernel_res / 'DFT-N2-77K-carbon-slit.csv',
+}

src/pygaps/utilities/sqlite_db_creator.py

@@ -24,20 +24,16 @@ def db_create(pth: str, verbose: bool = False):
         db_execute_general(pragma, pth, verbose=verbose)
 
     # Get json files
-    try:
-        import importlib.resources as pkg_resources
-    except ImportError:
-        # Try backported to PY<37 `importlib_resources`.
-        import importlib_resources as pkg_resources
+    import importlib.resources as importlib_resources
 
     # Get and upload adsorbate property types
-    ads_props_json = pkg_resources.read_text('pygaps.data', 'adsorbate_props.json')
+    ads_props_json = importlib_resources.read_text('pygaps.data', 'adsorbate_props.json')
     ads_props = json.loads(ads_props_json)
     for ap_type in ads_props:
         pgsqlite.adsorbate_property_type_to_db(ap_type, db_path=pth, verbose=verbose)
 
     # Get and upload adsorbates
-    ads_json = pkg_resources.read_text('pygaps.data', 'adsorbates.json')
+    ads_json = importlib_resources.read_text('pygaps.data', 'adsorbates.json')
     adsorbates = json.loads(ads_json)
     for ads in adsorbates:
         pgsqlite.adsorbate_to_db(pygaps.Adsorbate(**ads), db_path=pth, verbose=verbose)