Remove seemingly unnecessary parsing of material name string

docs/source/conf.py

@@ -27,7 +27,7 @@
 # config = ConfigParser()
 # config.read([default_config, ])
 # __version__ = config.get('Configuration', 'version')
-__version__ = '5.7.7'
+__version__ = '5.8.0'
 
 # If extensions (or modules to document with autodoc) are in another directory,
 # add these directories to sys.path here. If the directory is relative to the

setup.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 5.7.7
+current_version = 5.8.0
 commit = True
 tag = True
 

solcore/absorption_calculator/adachi_alpha.py

@@ -9,7 +9,7 @@ def create_adachi_alpha(material, Esteps=(1.42, 6, 3000), T=300, wl=None):
 
     :param material: A solcore material
     :param Esteps: (1.42, 6, 3000) A tuple with the start, end and step energies in which calculating the optical data
-    :param T: (300) Temeprature in kelvin
+    :param T: (300) Temperature in kelvin
     :param wl: (None) Optional array indicating the wavelengths in which calculating the data
     :return: A tuple containing 4 arrays: (Energy, n, k, alpha)
     """
@@ -18,27 +18,36 @@ def create_adachi_alpha(material, Esteps=(1.42, 6, 3000), T=300, wl=None):
                       'S.Adachi, “Optical dispersion relations for GaP, GaAs, GaSb, InP, InAs, InSb, AlxGa1−xAs, '
                       'and In1−xGaxAsyP1−y” J.Appl.Phys., vol.66, no.12, pp.6030–12, 1989.')
 
+    # determine if material is stored in Solcore as an alloy by checking main_fraction
+    # if not, can simply look up by name. Otherwise, need to pass relevant alloy compositions also
+
     if type(material) != str:
-        material = material.plain_string()
-
-    e0 = get_parameter(material, "E0", T=T) + 0j
-    Delta0 = get_parameter(material, "E0plusD0", T=T) + 0j - e0
-    e1 = get_parameter(material, "E1", T=T) + 0j
-    Delta1 = get_parameter(material, "E1plusD1", T=T) + 0j - e1
-    e2 = get_parameter(material, "E2", T=T) + 0j
-    egid = get_parameter(material, "Eg1d", T=T) + 0j
-    a = get_parameter(material, "A", T=T) + 0j
-    b1 = get_parameter(material, "B1", T=T) + 0j
-    b11 = get_parameter(material, "B11", T=T) + 0j
-    Gamma = get_parameter(material, "Gamma", T=T) + 0j  # , "eV",T=T)
-    cc = get_parameter(material, "C", T=T) + 0j
-    gamma = get_parameter(material, "gamma", T=T) + 0j
-    d = get_parameter(material, "D", T=T) + 0j
+        if material.main_fraction == 0:
+            material = material.material_string
+            alloy_args = {}
+
+        else:
+            alloy_args = {material.composition[0]: material.main_fraction}
+            material = material.material_string
+
+    e0 = get_parameter(material, "E0", T=T, **alloy_args) + 0j
+    Delta0 = get_parameter(material, "E0plusD0", T=T,**alloy_args) + 0j - e0
+    e1 = get_parameter(material, "E1", T=T, **alloy_args) + 0j
+    Delta1 = get_parameter(material, "E1plusD1", T=T, **alloy_args) + 0j - e1
+    e2 = get_parameter(material, "E2", T=T, **alloy_args) + 0j
+    egid = get_parameter(material, "Eg1d", T=T, **alloy_args) + 0j
+    a = get_parameter(material, "A", T=T, **alloy_args) + 0j
+    b1 = get_parameter(material, "B1", T=T, **alloy_args) + 0j
+    b11 = get_parameter(material, "B11", T=T, **alloy_args) + 0j
+    Gamma = get_parameter(material, "Gamma", T=T, **alloy_args) + 0j  # , "eV",T=T)
+    cc = get_parameter(material, "C", T=T, **alloy_args) + 0j
+    gamma = get_parameter(material, "gamma", T=T, **alloy_args) + 0j
+    d = get_parameter(material, "D", T=T, **alloy_args) + 0j
     omegaphonon = 0
     b2 = b1
     b21 = b11
 
-    a0 = get_parameter(material, "lattice_constant", T=T)
+    a0 = get_parameter(material, "lattice_constant", T=T, **alloy_args)
 
     b2 = 44 * (e1 + 2 * Delta1 / 3.) / (a0 * (e1 + Delta1) ** 2)
     b1 = 44 * (e1 + Delta1 / 3) / (a0 * e1 ** 2)

solcore/material_system/material_system.py

@@ -347,6 +347,7 @@ def __getattr__(self, attrname):  # only used for unknown attributes.
 
         kwargs = {element: getattr(self, element) for element in self.composition}
         kwargs["T"] = self.T
+
         return ParameterSystem().get_parameter(self.material_string, attrname, **kwargs)
 
     @lru_cache(maxsize=1)

solcore/parameter_system/parameter_system.py

@@ -5,6 +5,7 @@
 from functools import lru_cache  # cache function calls to stop things taking forever / recalculating smae things
 import numpy
 from typing import Optional, Callable
+from warnings import warn
 
 import solcore
 from solcore import siUnits
@@ -56,10 +57,12 @@ def get_parameter(self, material, parameter, verbose=False, **others):
         """Calculate/look up parameters for materials, returns in SI units
 
         Usage: .get_parameter(material_name, parameter_name, **kwargs)
-        - material_name is a string of element symbols/fractions, e.g.: In0.2GaAsP0.1
-        - parameter_name is a string of 
+        - material_name is a string, the name of the material in Solcore's database. Note that alloy fractions need to be
+            specified in **others
+        - parameter_name is a string, name of the parameter to get
         - **kwargs captures parameters that may be necessary for some calculations, eg. Temperature
-            material fractions may also be specified here, e.g.: .get_parameter("InGaAs", "band_gap", In=0.2)
+            material fractions may also be specified here, e.g.: .get_parameter("InGaAs", "band_gap", In=0.2) for the
+            bandgap of In0.2Ga0.8As.
 
         If a compound material is bowed between two parent materials, the parent materials' parameters are calculated
         recursively with this function. The final parameter is calculated as:
@@ -68,7 +71,11 @@ def get_parameter(self, material, parameter, verbose=False, **others):
         The function is cached, so that multiple calls with the same parameters do not incur additional overhead.
 
         """
-        material, relevant_parameters = self.__parse_material_string(material, others)
+
+        warn('Passing alloy fractions to get_parameter in the material name (e.g. In0.2GaAs) is now deprecated; \
+        pass the alloy fraction as an argument instead.', DeprecationWarning)
+
+        relevant_parameters = others
 
         def tryget(p, alternative):
             try:
@@ -129,36 +136,6 @@ def tryget(p, alternative):
         raise ValueError(
             "Parameter '{}' not in material '{}', nor in calculable parameters.".format(parameter, material))
 
-    def __parse_material_string(self, material_string, other_parameters):
-        """parses the material identifier strings of these types:
-
-            - In0.2GaAsP0.01
-            - InGaAsP {"In":0.2, "P":0.01}
-
-            into:
-                tuple("InGaAsP", {"In":0.2, "P":0.01})
-
-            other parameters are passed into the fractions dictionary. Chemical element Symbols are permitted as 
-            sub-material strings, as well as longer words as long as they begin with a capital letter. 
-        """
-        if "{" in material_string:  # fractions given as a dictionary: InGaAsP {'In':0.2, 'P':0.01}
-            identifier, arguments = material_string.split(" ")
-            arguments = ast.literal_eval(arguments)
-            assert type(arguments) == dict, "{} is not a dict".format(arguments)
-            arguments.update(other_parameters)
-            return identifier, arguments
-
-        # else: fractions given in parameter or in string: In0.2GaAsP0.01
-        elements_and_fractions = self.element_RE.split(material_string)[1:]
-        arguments = {}
-        for element, fraction in grouper(elements_and_fractions, 2):
-            try:
-                arguments[element] = float(fraction)
-            except:
-                pass
-        arguments.update(other_parameters)
-        # print ("".join(elements_and_fractions[::2]),arguments )
-        return "".join(elements_and_fractions[::2]), arguments
 
     def __eval_string_expression(self, string_expression, **others):
         if " " in string_expression:  # treat second part as unit!

solcore/solcore_config.txt

@@ -1,5 +1,5 @@
 [Configuration]
-version: 5.7.7
+version: 5.8.0
 welcome_message: 1
 verbose_loading: 1