Merge branch 'release/4.2.0'

pauliacomi · Jun 29, 2022 · 39333a3 · 39333a3
2 parents 062653b + b6f217e
commit 39333a3
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Showing 11 changed files with 316 additions and 282 deletions.
diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -2,6 +2,12 @@
 Changelog
 =========
 
+4.2.0 (2022-06-29)
+------------------
+
+* Better error handling of nonphysical mesoporous PSD models
+* CLI now prints package version with `--version` argument
+
 4.1.1 (2022-03-10)
 ------------------
 

diff --git a/conda_recipe/meta.yaml b/conda_recipe/meta.yaml
@@ -1,5 +1,5 @@
 {% set name = "pygaps" %}
-{% set version = "4.1.2" %}
+{% set version = "4.2.0" %}
 
 package:
   name: {{ name|lower }}

diff --git a/pygaps/meta.yaml b/pygaps/meta.yaml
diff --git a/pyproject.toml b/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 = '4.1.2'
+fallback_version = '4.2.0'
 
 # linting: pylint
 [tool.pylint.basic]

diff --git a/setup.cfg b/setup.cfg
@@ -1,12 +1,12 @@
 [bumpversion]
-current_version = 4.1.2
+current_version = 4.2.0
 commit = True
 tag = False
 message = '{current_version} → {new_version}'
 
 [metadata]
 name = pygaps
-version = 4.1.2
+version = 4.2.0
 description = A framework for processing adsorption data for porous materials.
 long_description = file: README.rst
 long_description_content_type = text/x-rst
@@ -53,7 +53,7 @@ install_requires =
 	numpy >= 1.16.5
 	scipy >= 1.4
 	pandas
-	matplotlib
+	matplotlib >= 3.4
 	coolprop >= 6.0
 	xlrd >= 1.1
 	xlwt >= 1.3

diff --git a/src/pygaps/__init__.py b/src/pygaps/__init__.py
@@ -9,7 +9,7 @@
     from ._version import version
     __version__ = version
 except ImportError:
-    __version__ = '4.1.2'
+    __version__ = '4.2.0'
 
 import sys
 from .logging import logger

diff --git a/src/pygaps/characterisation/models_kelvin.py b/src/pygaps/characterisation/models_kelvin.py
@@ -20,7 +20,7 @@ def get_meniscus_geometry(branch: str, pore_geometry: str):
     ----------
     branch : {'ads', 'des'}
         Branch of the isotherm used.
-    geometry : {'slit', 'cylinder', 'cylinder'}
+    geometry : {'slit', 'cylinder', 'halfopen-cylinder', 'sphere'}
         Geometry of the pore.
 
     Returns
@@ -30,23 +30,31 @@ def get_meniscus_geometry(branch: str, pore_geometry: str):
 
     """
     if branch == 'ads':
-        if pore_geometry == 'cylinder':
+        if pore_geometry == 'slit':
+            m_geometry = 'hemicylindrical'
+        elif pore_geometry == 'cylinder':
             m_geometry = 'cylindrical'
+        elif pore_geometry == 'halfopen-cylinder':
+            m_geometry = 'hemispherical'
         elif pore_geometry == 'sphere':
             m_geometry = 'hemispherical'
-        elif pore_geometry == 'slit':
-            m_geometry = 'hemicylindrical'
         else:
-            raise ParameterError("Pore geometry must be either 'cylinder', 'sphere' or 'slit'.")
+            raise ParameterError(
+                "Pore geometry must be either 'slit', 'cylinder', 'halfopen-cylinder', or 'sphere'"
+            )
     elif branch == 'des':
-        if pore_geometry == 'cylinder':
+        if pore_geometry == 'slit':
+            m_geometry = 'hemicylindrical'
+        elif pore_geometry == 'cylinder':
+            m_geometry = 'hemispherical'
+        elif pore_geometry == 'halfopen-cylinder':
             m_geometry = 'hemispherical'
         elif pore_geometry == 'sphere':
             m_geometry = 'hemispherical'
-        elif pore_geometry == 'slit':
-            m_geometry = 'hemicylindrical'
         else:
-            raise ParameterError("Pore geometry must be either 'cylinder', 'sphere' or 'slit'.")
+            raise ParameterError(
+                "Pore geometry must be either 'slit', 'cylinder', 'halfopen-cylinder', or 'sphere'"
+            )
     else:
         raise ParameterError("Adsorption branch must be either 'ads' or 'des'.")