Merge branch 'release/4.1.2'

README.rst

@@ -2,7 +2,7 @@
 |
 |
 
-.. image:: https://raw.githubusercontent.com/pauliacomi/pyGAPS/develop/docs/logo.svg
+.. image:: https://raw.githubusercontent.com/pauliacomi/pyGAPS/master/docs/logo.svg
    :width: 200px
    :align: center
 

conda_recipe/meta.yaml

@@ -1,5 +1,5 @@
 {% set name = "pygaps" %}
-{% set version = "4.1.1" %}
+{% set version = "4.1.2" %}
 
 package:
   name: {{ name|lower }}

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 = '4.1.1'
+fallback_version = '4.1.2'
 
 # linting: pylint
 [tool.pylint.basic]

setup.cfg

@@ -1,12 +1,12 @@
 [bumpversion]
-current_version = 4.1.1
+current_version = 4.1.2
 commit = True
 tag = False
 message = '{current_version} → {new_version}'
 
 [metadata]
 name = pygaps
-version = 4.1.1
+version = 4.1.2
 description = A framework for processing adsorption data for porous materials.
 long_description = file: README.rst
 long_description_content_type = text/x-rst

src/pygaps/__init__.py

@@ -9,7 +9,7 @@
     from ._version import version
     __version__ = version
 except ImportError:
-    __version__ = '4.1.1'
+    __version__ = '4.1.2'
 
 import sys
 from .logging import logger

src/pygaps/modelling/bet.py

@@ -110,7 +110,7 @@ class BET(IsothermBaseModel):
     param_default_bounds = (
         (0, numpy.inf),
         (0, numpy.inf),
-        (0, numpy.inf),
+        (0, 1),
     )
 
     def loading(self, pressure):

src/pygaps/modelling/fhvst.py

@@ -105,7 +105,7 @@ def loading(self, pressure):
         def fun(x):
             return self.pressure(x) - pressure
 
-        opt_res = optimize.root(fun, 0, method='hybr')
+        opt_res = optimize.root(fun, numpy.zeros_like(pressure), method='hybr')
 
         if not opt_res.success:
             raise CalculationError(f"Root finding for value {pressure} failed.")

src/pygaps/modelling/gab.py

@@ -36,7 +36,7 @@ class GAB(IsothermBaseModel):
     param_default_bounds = (
         (0, numpy.inf),
         (0, numpy.inf),
-        (0, numpy.inf),
+        (0, 1),
     )
 
     def loading(self, pressure):

src/pygaps/modelling/jensenseaton.py

@@ -100,7 +100,7 @@ def pressure(self, loading):
         def fun(x):
             return self.loading(x) - loading
 
-        opt_res = optimize.root(fun, 0, method='hybr')
+        opt_res = optimize.root(fun, numpy.zeros_like(loading), method='hybr')
 
         if not opt_res.success:
             raise CalculationError(f"Root finding for value {loading} failed.")

src/pygaps/modelling/temkinapprox.py

@@ -87,7 +87,7 @@ def pressure(self, loading):
         def fun(x):
             return self.loading(x) - loading
 
-        opt_res = optimize.root(fun, 0, method='hybr')
+        opt_res = optimize.root(fun, numpy.zeros_like(loading), method='hybr')
 
         if not opt_res.success:
             raise CalculationError(f"Root finding for value {loading} failed.")

src/pygaps/modelling/tslangmuir.py

@@ -96,7 +96,7 @@ def pressure(self, loading):
         def fun(x):
             return self.loading(x) - loading
 
-        opt_res = optimize.root(fun, 0, method='hybr')
+        opt_res = optimize.root(fun, numpy.zeros_like(loading), method='hybr')
 
         if not opt_res.success:
             raise CalculationError(f"Root finding for value {loading} failed.")

src/pygaps/modelling/wvst.py

@@ -100,7 +100,7 @@ def loading(self, pressure):
         def fun(x):
             return self.pressure(x) - pressure
 
-        opt_res = optimize.root(fun, 0, method='hybr')
+        opt_res = optimize.root(fun, numpy.zeros_like(pressure), method='hybr')
 
         if not opt_res.success:
             raise CalculationError(f"Root finding for value {pressure} failed.")