pyEQL 1.0.3__py3-none-any.whl → 1.1.0__py3-none-any.whl

pyEQL/utils.py

@@ -60,18 +60,6 @@ def standardize_formula(formula: str):
         be enclosed in square brackets to remove any ambiguity in the meaning of the formula. For example, 'Na+',
         'Na+1', and 'Na[+]' will all standardize to "Na[+1]"
     """
-    # fix permuted sign and charge number (e.g. Co2+)
-    for str, rep in zip(["²⁺", "³⁺", "⁴⁺", "²⁻", "³⁻", "⁴⁻"], ["+2", "+3", "+4", "-2", "-3", "-4"]):
-        formula = formula.replace(str, rep)
-
-    # replace superscripts with non superscripts
-    for char, rep in zip("⁻⁺⁰¹²³⁴⁵⁶⁷⁸⁹", "-+0123456789"):
-        formula = formula.replace(char, rep)
-
-    # replace subscripts with non subscripts
-    for char, rep in zip("₀₁₂₃₄₅₆₇₈₉", "0123456789"):
-        formula = formula.replace(char, rep)
-
     sform = Ion.from_formula(formula).reduced_formula
 
     # TODO - manual formula adjustments. May be implemented upstream in pymatgen in the future
@@ -93,49 +81,15 @@ def standardize_formula(formula: str):
     # thiocyanate
     elif sform == "CSN[-1]":
         sform = "SCN[-1]"
-    # triiodide, nitride, an phosphide
+    # triiodide
     elif sform == "I[-0.33333333]":
         sform = "I3[-1]"
-    elif sform == "N[-0.33333333]":
-        sform = "N3[-1]"
-    elif sform == "P[-0.33333333]":
-        sform = "P3[-1]"
     # formate
     elif sform == "HCOO[-1]":
         sform = "HCO2[-1]"
     # oxalate
     elif sform == "CO2[-1]":
         sform = "C2O4[-2]"
-    # triflate
-    elif sform == "CS(OF)3[-1]":
-        sform = "CF3SO3[-1]"
-    # haloacetic acids of F, Cl, Br, I
-    elif sform == "C2Cl3O2[-1]":
-        sform = "CCl3COO[-1]"
-    elif sform == "C2O2F3[-1]":
-        sform = "CF3COO[-1]"
-    elif sform == "C2I3O2[-1]":
-        sform = "CI3COO[-1]"
-    elif sform == "C2Br3O2[-1]":
-        sform = "CBr3COO[-1]"
-
-    # Cl+F
-    elif sform == "C2Cl2O2F[-1]":
-        sform = "CFCl2COO[-1]"
-    elif sform == "C2Cl(OF)2[-1]":
-        sform = "CF2ClCOO[-1]"
-
-    # Cl+Br
-    elif sform == "C2Br(ClO)2[-1]":
-        sform = "CBrCl2COO[-1]"
-    elif sform == "C2Br2ClO2[-1]":
-        sform = "CBr2ClCOO[-1]"
-
-    # Cl+I
-    elif sform == "C2I(ClO)2[-1]":
-        sform = "CICl2COO[-1]"
-    elif sform == "C2I2ClO2[-1]":
-        sform = "CI2ClCOO[-1]"
 
     # TODO - consider adding recognition of special formulas like MeOH for methanol or Cit for citrate
     return sform

{pyEQL-1.0.3.dist-info → pyEQL-1.1.0.dist-info}/METADATA

@@ -1,22 +1,20 @@
 Metadata-Version: 2.1
 Name: pyEQL
-Version: 1.0.3
-Summary: A python interace for solution chemistry
-Author-email: Ryan Kingsbury <kingsbury@princeton.edu>
-Project-URL: Docs, https://pyeql.readthedocs.io/
-Project-URL: Repo, https://github.com/KingsburyLab/pyEQL
-Project-URL: Package, https://pypi.org/project/pyEQL
-Classifier: Programming Language :: Python :: 3
-Classifier: Programming Language :: Python :: 3.9
-Classifier: Programming Language :: Python :: 3.10
-Classifier: Programming Language :: Python :: 3.11
-Classifier: Programming Language :: Python :: 3.12
+Version: 1.1.0
+Summary: Python tools for solution chemistry
+Home-page: https://github.com/KingsburyLab/pyEQL
+Author: Ryan Kingsbury
+Author-email: kingsbury@princeton.edu
+License: LGPL3
+Project-URL: Documentation, https://pyeql.readthedocs.io/
+Platform: any
 Classifier: Development Status :: 4 - Beta
+Classifier: Programming Language :: Python
 Classifier: Intended Audience :: Science/Research
-Classifier: Operating System :: OS Independent
 Classifier: Topic :: Scientific/Engineering
+Classifier: Topic :: Software Development :: Libraries
 Requires-Python: >=3.9
-Description-Content-Type: text/markdown
+Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
 License-File: LICENSE.txt
 License-File: COPYING
 License-File: AUTHORS.md

{pyEQL-1.0.3.dist-info → pyEQL-1.1.0.dist-info}/RECORD

@@ -7,7 +7,7 @@ pyEQL/pint_custom_units.txt,sha256=XHmcMlwVvqF9nEW7_e9Xgyq-xWEr-cDYqieas11T3eY,2
 pyEQL/salt_ion_match.py,sha256=0nCZXmeo67VqcyYWQpPx-81hjSvnsg8HFB3fIyfjW_k,4070
 pyEQL/solute.py,sha256=no00Rc3tRfHmyht4wm2UXA1KZhKC45tWMO5QEkZY6yg,5140
 pyEQL/solution.py,sha256=XwtQmll3gPwdnnkXpQsnO7QebwTjplmlfhbEIU8rHDo,115940
-pyEQL/utils.py,sha256=DWLtNm71qw5j4-jqBp5v3LssEjWgJnVvI6a_H60c5ic,6670
+pyEQL/utils.py,sha256=unsY7zrrhl_1mOmt9_kumSKmLE5N5Hvh4bOErfS3nws,5168
 pyEQL/database/geothermal.dat,sha256=kksnfcBtWdOTpNn4CLXU1Mz16cwas2WuVKpuMU8CaVI,234230
 pyEQL/database/llnl.dat,sha256=jN-a0kfUFbQlYMn2shTVRg1JX_ZhLa-tJ0lLw2YSpLU,751462
 pyEQL/database/phreeqc_license.txt,sha256=8W1r8VxC2kVptIMSU9sDFNASYqN7MdwKEtIWWfjTQuM,2906
@@ -18,10 +18,10 @@ pyEQL/presets/rainwater.yaml,sha256=S0WHZNDfCJyjSSFxNFdkypjn2s3P0jJGCiYIxvi1ibA,
 pyEQL/presets/seawater.yaml,sha256=oryc1CkhRz20RpWE6uiGiT93HoZnqlB0s-0PmBWr3-U,843
 pyEQL/presets/urine.yaml,sha256=0Njtc-H1fFRo7UhquHdiSTT4z-8VZJ1utDCk02qk28M,679
 pyEQL/presets/wastewater.yaml,sha256=jTTFBpmKxczaEtkCZb0xUULIPZt7wfC8eAJ6rthGnmw,502
-pyEQL-1.0.3.dist-info/AUTHORS.md,sha256=K9ZLhKFwZ2zLlFXwN62VuUYCpr5T6n4mOUCUHlytTUs,415
-pyEQL-1.0.3.dist-info/COPYING,sha256=Ww2oUywfFTn242v9ksCgQdIVSpcMXJiKKePn0GFm25E,7649
-pyEQL-1.0.3.dist-info/LICENSE.txt,sha256=2Zf1F7RzbpeposgIxUydpurqNCMoMgDi2gAB65_GjwQ,969
-pyEQL-1.0.3.dist-info/METADATA,sha256=Wqt01mnze6MZtohFvUr3W_PXgGxbt1ZGo6akCvivWFI,6083
-pyEQL-1.0.3.dist-info/WHEEL,sha256=rWxmBtp7hEUqVLOnTaDOPpR-cZpCDkzhhcBce-Zyd5k,91
-pyEQL-1.0.3.dist-info/top_level.txt,sha256=QMOaZjCAm_lS4Njsjh4L0B5aWnJFGQMYKhuH88CG1co,6
-pyEQL-1.0.3.dist-info/RECORD,,
+pyEQL-1.1.0.dist-info/AUTHORS.md,sha256=K9ZLhKFwZ2zLlFXwN62VuUYCpr5T6n4mOUCUHlytTUs,415
+pyEQL-1.1.0.dist-info/COPYING,sha256=Ww2oUywfFTn242v9ksCgQdIVSpcMXJiKKePn0GFm25E,7649
+pyEQL-1.1.0.dist-info/LICENSE.txt,sha256=2Zf1F7RzbpeposgIxUydpurqNCMoMgDi2gAB65_GjwQ,969
+pyEQL-1.1.0.dist-info/METADATA,sha256=1KbuGQ1gjYRWA-8cq2cb_OmZgW8DTpKoCZ6_6DpQ9jo,5889
+pyEQL-1.1.0.dist-info/WHEEL,sha256=0XQbNV6JE5ziJsWjIU8TRRv0N6SohNonLWgP86g5fiI,109
+pyEQL-1.1.0.dist-info/top_level.txt,sha256=QMOaZjCAm_lS4Njsjh4L0B5aWnJFGQMYKhuH88CG1co,6
+pyEQL-1.1.0.dist-info/RECORD,,

{pyEQL-1.0.3.dist-info → pyEQL-1.1.0.dist-info}/WHEEL

@@ -1,5 +1,6 @@
 Wheel-Version: 1.0
-Generator: setuptools (71.0.4)
+Generator: setuptools (70.2.0)
 Root-Is-Purelib: true
+Tag: py2-none-any
 Tag: py3-none-any