Update dataframe handling for pandas 2.0, update to version 1.2.6 for…

… pip.
kaylai · Feb 12, 2024 · 1a175be · 1a175be
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diff --git a/VESIcal.egg-info/PKG-INFO b/VESIcal.egg-info/PKG-INFO
@@ -1,18 +1,22 @@
 Metadata-Version: 2.1
 Name: VESIcal
-Version: 1.2.5
+Version: 1.2.6
 Summary: A generalized python library for calculating and plotting various things related to mixed volatile (H2O-CO2) solubility in silicate melts.
 Home-page: https://github.com/kaylai/VESIcal
 Author: Kayla Iacovino, Simon Matthews, Penny Wieser
 Author-email: [email protected]
-License: UNKNOWN
-Platform: UNKNOWN
 Classifier: Programming Language :: Python :: 3
 Classifier: License :: OSI Approved :: MIT License
 Classifier: Operating System :: OS Independent
 Requires-Python: >=3.6
 Description-Content-Type: text/markdown
 License-File: LICENSE
+Requires-Dist: pandas
+Requires-Dist: numpy
+Requires-Dist: matplotlib
+Requires-Dist: scipy
+Requires-Dist: sympy
+Requires-Dist: openpyxl
 
 # VESIcal
 A generalized python library for calculating and plotting various things related to mixed volatile (H2O-CO2) solubility in silicate melts.
@@ -112,5 +116,3 @@ pip install VESIcal --upgrade
 Issues are tracked on [GitHub](https://github.com/kaylai/VESIcal/issues).
 
 Patches may be submitted via a [Github pull request](https://github.com/kaylai/VESIcal/pulls). All changes should include tests (VESIcal uses python's unittest library) and pass [flake8](https://pypi.org/project/flake8/).
-
-
diff --git a/VESIcal/__init__.py b/VESIcal/__init__.py
@@ -5,7 +5,7 @@
 related to mixed volatile (H2O-CO2) solubility in silicate melts.
 """
 
-__version__ = "1.2.5"
+__version__ = "1.2.6"
 __author__ = "Kayla Iacovino, Simon Matthews, and Penny Wieser"
 
 # ----------------- IMPORTS ----------------- #

diff --git a/build/lib/VESIcal/__init__.py b/build/lib/VESIcal/__init__.py
@@ -5,7 +5,7 @@
 related to mixed volatile (H2O-CO2) solubility in silicate melts.
 """
 
-__version__ = "1.2.5"
+__version__ = "1.2.6"
 __author__ = "Kayla Iacovino, Simon Matthews, and Penny Wieser"
 
 # ----------------- IMPORTS ----------------- #

diff --git a/build/lib/VESIcal/model_classes.py b/build/lib/VESIcal/model_classes.py
@@ -473,42 +473,49 @@ def calculate_isobars_and_isopleths(self, pressure_list,
         if isopleth_list is None:
             has_isopleths = False
 
-        isobars_df = pd.DataFrame(columns=['Pressure', 'H2O_liq', 'CO2_liq'])
-        isobars = []
+        isobar_dfs = []  # Prepare to accumulate DataFrames for isobars
+        isobars = []    # This is only used as a return if return_dfs is set to False
         for pressure in pressure_list:
             dissolved = np.zeros([2, points])
             Xv0 = np.linspace(0.0, 1.0, points)
             for i in range(points):
                 dissolved[:, i] = self.calculate_dissolved_volatiles(
-                       pressure=pressure, X_fluid=(Xv0[i], 1-Xv0[i]), **kwargs)
-                isobars_df = isobars_df.append({
-                                               'Pressure': pressure,
-                                               'H2O_liq': dissolved[H2O_id, i],
-                                               'CO2_liq': dissolved[CO2_id, i]
-                                               }, ignore_index=True)
+                    pressure=pressure, X_fluid=(Xv0[i], 1-Xv0[i]), **kwargs)
+                row_df = pd.DataFrame({
+                    'Pressure': [pressure],
+                    'H2O_liq': [dissolved[H2O_id, i]],
+                    'CO2_liq': [dissolved[CO2_id, i]]
+                })
+                isobar_dfs.append(row_df)
             isobars.append(dissolved)
 
+        # Concatenate all DataFrames for isobars
+        isobars_df = pd.concat(isobar_dfs, ignore_index=True)
+
         if has_isopleths:
-            isopleths_df = pd.DataFrame(columns=['XH2O_fl', 'H2O_liq',
-                                                 'CO2_liq'])
+            isopleth_dfs = []
             isopleths = []
             for isopleth in isopleth_list:
                 dissolved = np.zeros([2, points])
                 pmin = np.nanmin(pressure_list)
                 pmax = np.nanmax(pressure_list)
                 if pmin == pmax:
                     pmin = 0.0
-                pressure = np.linspace(pmin, pmax, points)
+                pressures = np.linspace(pmin, pmax, points)
                 for i in range(points):
                     dissolved[:, i] = self.calculate_dissolved_volatiles(
-                          pressure=pressure[i], X_fluid=(isopleth, 1-isopleth),
-                          **kwargs)
-                    isopleths_df = isopleths_df.append({
-                       'XH2O_fl': [isopleth, 1-isopleth][H2O_id],
-                       'H2O_liq': dissolved[H2O_id, i],
-                       'CO2_liq': dissolved[CO2_id, i]}, ignore_index=True)
+                        pressure=pressures[i], X_fluid=(isopleth, 1-isopleth), **kwargs)
+                    row_df = pd.DataFrame({
+                        'XH2O_fl': [[isopleth, 1-isopleth][H2O_id]],
+                        'H2O_liq': [dissolved[H2O_id, i]],
+                        'CO2_liq': [dissolved[CO2_id, i]]
+                    })
+                    isopleth_dfs.append(row_df)
                 isopleths.append(dissolved)
 
+            # Concatenate all DataFrames for isopleths
+            isopleths_df = pd.concat(isopleth_dfs, ignore_index=True)
+
         if return_dfs:
             if has_isopleths:
                 return (isobars_df, isopleths_df)

diff --git a/dist/VESIcal-1.2.5.tar.gz b/dist/VESIcal-1.2.5.tar.gz
diff --git a/dist/VESIcal-1.2.5-py3-none-any.whl → dist/VESIcal-1.2.6-py3-none-any.whl b/dist/VESIcal-1.2.5-py3-none-any.whl → dist/VESIcal-1.2.6-py3-none-any.whl
diff --git a/dist/VESIcal-1.2.6.tar.gz b/dist/VESIcal-1.2.6.tar.gz
diff --git a/requirements.txt b/requirements.txt
@@ -1,6 +1,6 @@
-numpy==1.23
-scipy==1.8.1
+numpy==1.26.3
+scipy==1.11.4
 sympy==1.9
-pandas==1.2.3
-matplotlib==3.4.3
-openpyxl>=1.1.0
+pandas==2.1.4
+matplotlib==3.8.2
+openpyxl==3.1.2
diff --git a/setup.py b/setup.py
@@ -5,7 +5,7 @@
 
 setuptools.setup(
     name="VESIcal",
-    version="1.2.5",
+    version="1.2.6",
     author="Kayla Iacovino, Simon Matthews, Penny Wieser",
     author_email="[email protected]",
     description=("A generalized python library for calculating and plotting various things "