DiadFit 1.0.1__tar.gz → 1.0.5__tar.gz

{DiadFit-1.0.1 → DiadFit-1.0.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: DiadFit
-Version: 1.0.1
+Version: 1.0.5
 Summary: DiadFit
 Home-page: https://github.com/PennyWieser/DiadFit
 Author: Penny Wieser

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/CO2_EOS.py

@@ -1028,7 +1028,7 @@ def ensure_series(a, b, c):
     else:
         c = pd.Series(c)
 
-    return a, b, c
+    return a.reset_index(drop=True), b.reset_index(drop=True), c.reset_index(drop=True)
 
 
 def ensure_series_4(a, b, c, d):
@@ -1061,7 +1061,7 @@ def ensure_series_4(a, b, c, d):
     else:
         d = pd.Series(d)
 
-    return a, b, c, d
+    return a.reset_index(drop=True), b.reset_index(drop=True), c.reset_index(drop=True), d.reset_index(drop=True)
 
 
 
@@ -2064,9 +2064,13 @@ def calculate_entrapment_P_XH2O(*, XH2O, CO2_dens_gcm3, T_K, T_K_ambient=37+273.
 
 
     """
+
     XH2O, rho_meas, T_K=ensure_series(a=XH2O, b=CO2_dens_gcm3, c=T_K)
     alpha=XH2O/(1-XH2O)
 
+    # All inputs 194 up to here
+
+
     # IF water is lost
     rho_orig_H_loss=rho_meas*(1+alpha*(18/44))
     # IF water isnt lost
@@ -2083,11 +2087,23 @@ def calculate_entrapment_P_XH2O(*, XH2O, CO2_dens_gcm3, T_K, T_K_ambient=37+273.
 
     # calculate density of H2O using EOS
     H2O_dens=calculate_rho_for_P_T_H2O(P_kbar=P_H2O,T_K=T_K_ambient)
+    H2O_dens=H2O_dens.reset_index(drop=True)
 
     # Calculate the bulk density by re-arranging the two volume equations
     nan_mask = H2O_dens==0
-    rho_orig_no_H_loss=(CO2_dens_gcm3*H2O_dens)/((1-XH2O_mass)*H2O_dens+XH2O_mass*CO2_dens_gcm3)
-    rho_orig_no_H_loss = np.where(nan_mask, CO2_dens_gcm3, rho_orig_no_H_loss)
+
+    # Debugging
+
+
+
+
+    rho_orig_no_H_loss=(rho_meas*H2O_dens)/((1-XH2O_mass)*H2O_dens+XH2O_mass*rho_meas)
+
+
+
+
+    rho_orig_no_H_loss = np.where(nan_mask, rho_meas, rho_orig_no_H_loss)
+
 
 
 

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/H2O_fitting.py

@@ -872,13 +872,14 @@ fit_sil='poly', dpi=200):
     ydat_sil=y_corr_sil
 
     xspace_sil=xdat_sil[1]-xdat_sil[0]
-    area_trap = trapezoid(y_corr_sil, dx=xspace_sil)
+    area_trap = trapz(y_corr_sil, dx=xspace_sil)
     area_simps = simpson(y_corr_sil, dx=xspace_sil)
+
     # Just the LW area
     xsil_LW=xdat_sil[(xdat_sil>LW[0]) & (xdat_sil<LW[1])]
     y_corr_sil_LW=y_corr_sil[(xdat_sil>LW[0]) & (xdat_sil<LW[1])]
     xspace_sil_LW=xsil_LW[1]-xsil_LW[0]
-    area_trap_LW=trapezoid(y_corr_sil_LW, dx=xspace_sil_LW)
+    area_trap_LW=trapz(y_corr_sil_LW, dx=xspace_sil_LW)
     area_simp_LW=simpson(y_corr_sil_LW, dx=xspace_sil_LW)
 
 
@@ -886,7 +887,7 @@ fit_sil='poly', dpi=200):
     xsil_HW=xdat_sil[(xdat_sil>HW[0]) & (xdat_sil<HW[1])]
     y_corr_sil_HW=y_corr_sil[(xdat_sil>HW[0]) & (xdat_sil<HW[1])]
     xspace_sil_HW=xsil_HW[1]-xsil_HW[0]
-    area_trap_HW=trapezoid(y_corr_sil_HW, dx=xspace_sil_HW)
+    area_trap_HW=trapz(y_corr_sil_HW, dx=xspace_sil_HW)
     area_simp_HW=simpson(y_corr_sil_HW, dx=xspace_sil_HW)
 
     # MW
@@ -894,7 +895,7 @@ fit_sil='poly', dpi=200):
         xsil_MW=xdat_sil[(xdat_sil>MW[0]) & (xdat_sil<MW[1])]
         y_corr_sil_MW=y_corr_sil[(xdat_sil>MW[0]) & (xdat_sil<MW[1])]
         xspace_sil_MW=xsil_MW[1]-xsil_MW[0]
-        area_trap_MW=trapezoid(y_corr_sil_MW, dx=xspace_sil_MW)
+        area_trap_MW=trapz(y_corr_sil_MW, dx=xspace_sil_MW)
         area_simp_MW=simpson(y_corr_sil_MW, dx=xspace_sil_MW)
 
 
@@ -966,8 +967,8 @@ fit_sil='poly', dpi=200):
                           'Silicate_Simpson_Area': area_simps,
                           'LW_Silicate_Trapezoid_Area':area_trap_LW,
                           'LW_Silicate_Simpson_Area':area_simp_LW,
-                          'HW_Silicate_Trapezoid_Area':area_trap_LW,
-                          'HW_Silicate_Simpson_Area':area_simp_LW,
+                          'HW_Silicate_Trapezoid_Area':area_trap_HW,
+                          'HW_Silicate_Simpson_Area':area_simp_HW,
                            }, index=[0])
 
     if MW is not None:
@@ -1039,7 +1040,8 @@ def fit_area_for_water_region(*, path, filename, Spectra=None, config1: water_bc
     Returns
     -------
     pd.DataFrame
-        DataFrame with columns for 'Water_Trapezoid_Area', 'Water_Simpson_Area', as well as parameters for the selected background positions
+        DataFrame with columns for different areas, and parameters for choosen background positions.
+
 
     """
     Water=Spectra
@@ -1155,7 +1157,7 @@ def fit_area_for_water_region(*, path, filename, Spectra=None, config1: water_bc
 
 
     xspace_water=xdat_water[1]-xdat_water[0]
-    area_trap = trapezoid(y_corr_water, dx=xspace_water)
+    area_trap = trapz(y_corr_water, dx=xspace_water)
     area_simps = simpson(y_corr_water, dx=xspace_water)
 
 
@@ -1242,10 +1244,12 @@ def stitch_dataframes_together(df_sil, df_water,  MI_file, Host_file=None, save_
     Returns
     -----------
     pd.DataFrame
-        DataFrame with columns for MI filename, HW:LW_Trapezoid, HW:LW_Simpson, Water_Trapezoid_Area,
-        Water_Simpson_Area, Silicate_Trapezoid_Area, and Silicate_Simpson_Area.
-        If Host_file is provided,
-        the DataFrame will also include a column for Host filename.
+        DataFrame with columns for MI filename,
+        Silicate_Trapezoid_Area, Silicate_Simpson_Area = Total Silicate Area using trapezoid or Simpson method
+        LW_Trapezoid_Area, LW_Simpson_Area,  MW_Trapezoid_Area, MW_Simpson_Area, HW_Trapezoid_Area, HW_Simpson_Area = Areas of LW, MW and HW Silicate areas (following Shiavi) using Trapezoid or Simpson integration methodWater_Trapezoid_area,
+        Water_Simpson_area = Total area under water peak using Simpson or Trapezoid Integration method.
+        Water_to_HW_ratio_Simpson, Water_to_HW_ratio_Trapezoid: Ratio of Total water area divided by the HW silicate area
+        Water_to_Total_Silicate_ratio_Simpson, Water_to_Total_Silicate_ratio_Trapezoid: Ratio of Total water area divided by the HW silicate area
 
 
     """
@@ -1253,16 +1257,20 @@ def stitch_dataframes_together(df_sil, df_water,  MI_file, Host_file=None, save_
     if Host_file is not None:
         Combo_Area.insert(0, 'Host filename', Host_file)
     Combo_Area.insert(1, 'MI filename', MI_file)
-    Combo_Area.insert(2, 'HW:LW_Trapezoid',
+    Combo_Area.insert(2, 'Water_to_HW_ratio_Trapezoid',
                       Combo_Area['Water_Trapezoid_Area']/Combo_Area['HW_Silicate_Trapezoid_Area'])
-    Combo_Area.insert(3, 'HW:LW_Simpson',
+    Combo_Area.insert(3, 'Water_to_HW_ratio_Simpson',
                       Combo_Area['Water_Simpson_Area']/Combo_Area['HW_Silicate_Simpson_Area'])
+    Combo_Area.insert(4, 'Water_to_Total_Silicate_ratio_Trapezoid',
+                      Combo_Area['Water_Trapezoid_Area']/Combo_Area['Silicate_Trapezoid_Area'])
+    Combo_Area.insert(5, 'Water_to_Total_Silicate_ratio_Simpson',
+                      Combo_Area['Water_Simpson_Area']/Combo_Area['Silicate_Simpson_Area'])
 
     if Host_file is not None:
-        cols_to_move=['Host filename', 'MI filename', 'HW:LW_Trapezoid', 'HW:LW_Simpson',
+        cols_to_move=['Host filename', 'MI filename', 'Water_to_HW_ratio_Trapezoid', 'Water_to_HW_ratio_Simpson', 'Water_to_Total_Silicate_ratio_Trapezoid', 'Water_to_Total_Silicate_ratio_Simpson',
      'Water_Trapezoid_Area', 'Water_Simpson_Area', 'Silicate_Trapezoid_Area', 'Silicate_Simpson_Area']
     else:
-        cols_to_move=['MI filename', 'HW:LW_Trapezoid', 'HW:LW_Simpson',
+        cols_to_move=['MI filename', 'Water_to_HW_ratio_Trapezoid', 'Water_to_HW_ratio_Simpson', 'Water_to_Total_Silicate_ratio_Trapezoid', 'Water_to_Total_Silicate_ratio_Simpson',
      'Water_Trapezoid_Area', 'Water_Simpson_Area', 'Silicate_Trapezoid_Area', 'Silicate_Simpson_Area']
 
 

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/_version.py

@@ -5,4 +5,4 @@
 # 1) we don't load dependencies by storing it in __init__.py
 # 2) we can import it in setup.py for the same reason
 # 3) we can import it into your module
-__version__ = '1.0.1'
+__version__ = '1.0.5'

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/densimeters.py

@@ -267,8 +267,8 @@ def propagate_error_split_neon_peakfit(*, df_fits, Ne_corr=None, Ne_err=None, pr
 
 
     # Get the peak fit errors
-    Diad1_err=df_fits['Diad1_cent_err'].fillna(0)
-    Diad2_err=df_fits['Diad2_cent_err'].fillna(0)
+    Diad1_err=df_fits['Diad1_cent_err'].fillna(0).infer_objects()
+    Diad2_err=df_fits['Diad2_cent_err'].fillna(0).infer_objects()
     split_err=(Diad1_err**2 + Diad2_err**2)**0.5
     Combo_err= (((df_fits['Splitting']* (Ne_err))**2) +  (pref_Ne *split_err  )**2 )**0.5
 

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/diads.py

@@ -7,6 +7,7 @@ from lmfit.models import GaussianModel, VoigtModel, LinearModel, ConstantModel,
 from scipy.signal import find_peaks
 from scipy.signal.windows import gaussian
 
+
 import os
 import re
 from os import listdir
@@ -17,10 +18,11 @@ from dataclasses import dataclass
 import matplotlib.patches as patches
 import warnings as w
 from tqdm import tqdm
-from numpy import trapz
+from scipy.integrate import trapezoid
 from scipy.integrate import simpson
 from scipy.interpolate import interp1d
 
+
 # Allowed models
 
 allowed_models = ["VoigtModel", "PseudoVoigtModel", "Pearson4Model", "SkewedVoigtModel"]
@@ -832,6 +834,96 @@ def filter_splitting_prominence(*, fit_params, data_y_all,
 
     return fit_params_filt.reset_index(drop=True), data_y_filt, fit_params_disc.reset_index(drop=True), data_y_disc
 
+def filter_by_string(*, fit_params, data_y_all,
+                                x_cord,
+                                 str_filt=None):
+    """ Filters Spectra based on approximate splitting, draws a plot showing spectra to discard and those to keep
+
+    Parameters
+    --------------
+    fit_params: pd.dataframe
+        dataframe of fit parameters from loop_approx_diad_fits
+
+    data_y_all: np.array
+        y coordinates of each spectra from loop_approx_diad_fits, used for plotting visualizatoins
+
+    x_cord: np.array
+        x coordinates of 1 spectra. Assumes all x coordinates the same length
+
+
+
+    str_filt: str
+        Filters just based on string in filename. Keeps files with string in, discards those without.
+
+    Returns
+    --------------
+    fit_params_filt: pd.DataFrame
+        dataframe of fit parameters for spectra to keep
+    data_y_filt: np.array
+        y coordinates of spectra to keep
+    fit_params_disc: pd.DataFrame
+        dataframe of fit parameters for spectra to discard
+    data_y_disc: np.array
+        y coordinates of spectra to discard
+
+
+    """
+
+    filt=fit_params['filename'].str.contains(str_filt)
+
+
+    fit_params_filt=fit_params.loc[filt].reset_index(drop=True)
+    fit_params_disc=fit_params.loc[~(filt)].reset_index(drop=True)
+
+    print('Keeping N='+str(len(fit_params_filt)))
+    print('Discarding N='+str(len(fit_params_disc)))
+
+
+
+    # Then apply to get data
+    data_y_filt=data_y_all[:, (filt)]
+    data_y_disc=data_y_all[:, ~(filt)]
+
+    intc=800
+    prom_filt=0
+    prom_disc=0
+    fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(12,5))
+    ax1.set_title('Samples')
+    ax2.set_title('Standards')
+    if sum(~filt)>0:
+        for i in range(0, np.shape(data_y_disc)[1]):
+            av_prom_disc=np.abs(np.nanmedian(fit_params_disc['Diad1_abs_prom'])/intc)
+            Diff=np.nanmax(data_y_disc[:, i])-np.nanmin(data_y_disc[:, i])
+            av_prom_Keep=fit_params_disc['Diad1_abs_prom'].iloc[i]
+            prom_disc=prom_disc+av_prom_disc
+            ax1.plot(x_cord+i*5, (data_y_disc[:, i]-np.nanmin(data_y_disc[:, i]))/Diff+i/3, '-r', lw=0.5)
+            yplot=np.quantile((data_y_disc[:, i]-np.nanmin(data_y_disc[:, i]))/Diff+i/3, 0.65)
+            file=fit_params_disc['filename'].iloc[i]
+            file = file.replace("_CRR_DiadFit", "")
+            ax1.annotate(str(file), xy=(1450+i*5, yplot),
+                    xycoords="data", fontsize=8, bbox=dict(facecolor='white', edgecolor='none', pad=2))
+
+        ax1.set_xlim([1250, 1500+i*5])
+        ax1.set_xticks([])
+        ax1.set_yticks([])
+    if sum(filt)>0:
+        for i in range(0, np.shape(data_y_filt)[1]):
+            Diff=np.nanmax(data_y_filt[:, i])-np.nanmin(data_y_filt[:, i])
+            av_prom_Keep=fit_params_filt['Diad1_abs_prom'].iloc[i]
+            prom_filt=prom_filt+av_prom_Keep
+            file=fit_params_filt['filename'].iloc[i]
+            ax2.plot(x_cord+i*5, (data_y_filt[:, i]-np.nanmin(data_y_filt[:, i]))/Diff+i/3, '-b', lw=0.5)
+            yplot=np.quantile((data_y_filt[:, i]-np.nanmin(data_y_filt[:, i]))/Diff+i/3, 0.65)
+            ax2.annotate(str(file), xy=(1450+i*5, yplot),
+                    xycoords="data", fontsize=8, bbox=dict(facecolor='white', edgecolor='none', pad=2))
+
+
+        ax2.set_xlim([1250, 1450+i*5])
+        ax2.set_xticks([])
+        ax2.set_yticks([])
+
+    return fit_params_filt.reset_index(drop=True), data_y_filt, fit_params_disc.reset_index(drop=True), data_y_disc
+
 
 def identify_diad_group(*, fit_params, data_y,  x_cord, filter_bool,y_fig_scale=0.1, grp_filter='Weak', str_filt=None):
 
@@ -2459,7 +2551,7 @@ def fit_gaussian_voigt_generic_diad(config1, *, diad1=False, diad2=False, path=N
         # Final check - that Gaussian isnt anywhere near the height of the diad
 
 
-    df_out=df_out.fillna(0)
+    df_out=df_out.fillna(0).infer_objects()
 
     return result, df_out, y_best_fit, x_lin, components, xdat, ydat, ax1_xlim, ax2_xlim, residual_diad_coords, ydat_inrange,  xdat_inrange
 

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/error_propagation.py

@@ -331,6 +331,8 @@ error_CO2_dens=0, error_type_CO2_dens='Abs', error_dist_CO2_dens='normal',
 
 # Check for panda Series
 
+
+
 def convert_inputs_to_series(T_K, error_T_K, CO2_dens_gcm3, error_CO2_dens_gcm3, XH2O, error_XH2O):
     # Create a list of all inputs
     inputs = [T_K, error_T_K, CO2_dens_gcm3, error_CO2_dens_gcm3, XH2O, error_XH2O]
@@ -341,11 +343,17 @@ def convert_inputs_to_series(T_K, error_T_K, CO2_dens_gcm3, error_CO2_dens_gcm3,
     # Unpack the converted inputs back to their respective variables
     T_K, error_T_K, CO2_dens_gcm3, error_CO2_dens_gcm3, XH2O, error_XH2O = converted_inputs
     
-    # Continue with the function using the possibly converted inputs...
-    # For demonstration, just return the converted inputs
-    return T_K, error_T_K, CO2_dens_gcm3, error_CO2_dens_gcm3, XH2O, error_XH2O
-    
+    # Reset index only if the input is a pandas Series
+    T_K = T_K.reset_index(drop=True) if isinstance(T_K, pd.Series) else T_K
+    error_T_K = error_T_K.reset_index(drop=True) if isinstance(error_T_K, pd.Series) else error_T_K
+    CO2_dens_gcm3 = CO2_dens_gcm3.reset_index(drop=True) if isinstance(CO2_dens_gcm3, pd.Series) else CO2_dens_gcm3
+    error_CO2_dens_gcm3 = error_CO2_dens_gcm3.reset_index(drop=True) if isinstance(error_CO2_dens_gcm3, pd.Series) else error_CO2_dens_gcm3
+    XH2O = XH2O.reset_index(drop=True) if isinstance(XH2O, pd.Series) else XH2O
+    error_XH2O = error_XH2O.reset_index(drop=True) if isinstance(error_XH2O, pd.Series) else error_XH2O
     
+    # Return the possibly converted inputs
+    return T_K, error_T_K, CO2_dens_gcm3, error_CO2_dens_gcm3, XH2O, error_XH2O
+
 
 
 def propagate_FI_uncertainty(sample_ID, CO2_dens_gcm3, T_K, multiprocess='default',  cores='default', 

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/ne_lines.py

@@ -1531,9 +1531,9 @@ plot_figure=True, loop=True,
                          
     df_combo=df
     pk1_peak_cent_values = df_combo['pk1_peak_cent'].values
-    pk1_peak_cent_errors = df_combo['error_pk1'].fillna(0).values
+    pk1_peak_cent_errors = df_combo['error_pk1'].fillna(0).infer_objects().values
     pk2_peak_cent_values = df_combo['pk2_peak_cent'].values
-    pk2_peak_cent_errors = df_combo['error_pk2'].fillna(0).values
+    pk2_peak_cent_errors = df_combo['error_pk2'].fillna(0).infer_objects().values
     
     constant=df_combo['deltaNe']
     
@@ -1568,7 +1568,7 @@ def plot_Ne_corrections(df=None, x_axis=None, x_label='index', marker='o', mec='
 
     # Pk1 center vs. X
 
-    ax5.errorbar(x, df['pk1_peak_cent'], xerr=0, yerr=df['error_pk1'].fillna(0),
+    ax5.errorbar(x, df['pk1_peak_cent'], xerr=0, yerr=df['error_pk1'].fillna(0).infer_objects(),
              fmt='o', ecolor='k', elinewidth=0.8, mfc='b', ms=5, mec='k', capsize=3)
     ax5.set_xlabel(x_label)
     ax5.set_ylabel('Peak 1 center')
@@ -1576,15 +1576,15 @@ def plot_Ne_corrections(df=None, x_axis=None, x_label='index', marker='o', mec='
     # Pk2 center vs. X
              
     ax6.plot(x, df['pk2_peak_cent'], marker,  mec='k', mfc='r')
-    ax6.errorbar(x, df['pk2_peak_cent'], xerr=0, yerr=df['error_pk2'].fillna(0),
+    ax6.errorbar(x, df['pk2_peak_cent'], xerr=0, yerr=df['error_pk2'].fillna(0).infer_objects(),
              fmt='o', ecolor='k', elinewidth=0.8, mfc='r', ms=5, mec='k', capsize=3)
     
     ax6.set_xlabel(x_label)
     ax6.set_ylabel('Peak 2 center')
     
     # 
-    ax3.errorbar(df['Ne_Corr'], df['pk2_peak_cent'], xerr=df['1σ_Ne_Corr'].fillna(0), 
-    yerr=df['error_pk2'].fillna(0),
+    ax3.errorbar(df['Ne_Corr'], df['pk2_peak_cent'], xerr=df['1σ_Ne_Corr'].fillna(0).infer_objects(), 
+    yerr=df['error_pk2'].fillna(0).infer_objects(),
              fmt='o', ecolor='k', elinewidth=0.8, mfc='b', ms=5, mec='k', capsize=3)
              
              
@@ -1592,14 +1592,14 @@ def plot_Ne_corrections(df=None, x_axis=None, x_label='index', marker='o', mec='
     ax3.set_ylabel('Peak 2 center')
 
 
-    ax4.errorbar(df['Ne_Corr'], df['pk1_peak_cent'], xerr=df['1σ_Ne_Corr'].fillna(0), 
-    yerr=df['error_pk1'].fillna(0),
+    ax4.errorbar(df['Ne_Corr'], df['pk1_peak_cent'], xerr=df['1σ_Ne_Corr'].fillna(0).infer_objects(), 
+    yerr=df['error_pk1'].fillna(0).infer_objects(),
              fmt='o', ecolor='k', elinewidth=0.8, mfc='b', ms=5, mec='k', capsize=3)
     ax4.set_xlabel('Ne Correction factor')
     ax4.set_ylabel('Peak 1 center')
     
     # Ne correction factor vs. time
-    ax1.errorbar(x, df['Ne_Corr'], xerr=0, yerr=df['1σ_Ne_Corr'].fillna(0),
+    ax1.errorbar(x, df['Ne_Corr'], xerr=0, yerr=df['1σ_Ne_Corr'].fillna(0).infer_objects(),
              fmt='o', ecolor='k', elinewidth=0.8, mfc='grey', ms=5, mec='k',capsize=3)
     
     ax1.set_ylabel('Ne Correction factor')

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit/relaxifi.py

@@ -493,13 +493,27 @@ def stretch_at_constant_Pext(*,R_m,b_m,T_K,EOS='SW96',Pinternal_MPa,Pexternal_MP
     results = pd.DataFrame([{'Time(s)': 0,
                              'Step':0,
                              'dt(s)':0,
-                            'Pexternal(MPa)': Pexternal_MPa,
-                            'Pinternal(MPa)': Pinternal_MPa,
-                            'dR/dt(m/s)': calculate_dR_dt(R_m=R_m, b_m=b_m, Pinternal_MPa=Pinternal_MPa, Pexternal_MPa=Pexternal_MPa, T_K=T_K),
-                            'Fi_radius(μm)': R_m*10**6,
-                            'b (distance to xtal rim -μm)':b_m*10**6,
+                            'Pexternal(MPa)': float(Pexternal_MPa),
+                            'Pinternal(MPa)': float(Pinternal_MPa),
+                            'dR/dt(m/s)': float(calculate_dR_dt(R_m=R_m, b_m=b_m, Pinternal_MPa=Pinternal_MPa, Pexternal_MPa=Pexternal_MPa, T_K=T_K)),
+                            'Fi_radius(μm)': float(R_m*10**6),
+                            'b (distance to xtal rim -μm)':float(b_m*10**6),
                             '\u0394R/R0 (fractional change in radius)':0,
-                            'CO2_dens_gcm3': CO2_dens_initial}], index=range(steps))
+                            'CO2_dens_gcm3': float(CO2_dens_initial)}], index=range(steps))
+                            
+    results = results.astype({
+        'Time(s)': 'float64',
+        'Step': 'int64',
+        'dt(s)': 'float64',
+        'Pexternal(MPa)': 'float64',
+        'Pinternal(MPa)': 'float64',
+        'dR/dt(m/s)': 'float64',
+        'Fi_radius(μm)': 'float64',
+        'b (distance to xtal rim -μm)': 'float64',
+        '\u0394R/R0 (fractional change in radius)': 'float64',
+        'CO2_dens_gcm3': 'float64'
+    })
+
 
     dt_s=totaltime_s/steps
     
@@ -515,9 +529,10 @@ def stretch_at_constant_Pext(*,R_m,b_m,T_K,EOS='SW96',Pinternal_MPa,Pexternal_MP
         if update_b==True:
             b_m=1000*R_m
         
-        results.loc[step] = [step * dt_s, step, dt_s, Pexternal_MPa, Pinternal_MPa, dR_dt, R_m * 10 ** 6, b_m * 10 ** 6,
-                            (R_m * 10 ** 6 - results.loc[0, 'Fi_radius(μm)']) / results.loc[0, 'Fi_radius(μm)'],
-                                CO2_dens_new]
+        results.loc[step] = [float(step * dt_s), int(step), float(dt_s), float(Pexternal_MPa), float(Pinternal_MPa), 
+                     float(dR_dt), float(R_m * 10 ** 6), float(b_m * 10 ** 6), 
+                     float((R_m * 10 ** 6 - results.loc[0, 'Fi_radius(μm)']) / results.loc[0, 'Fi_radius(μm)']),
+                     float(CO2_dens_new)]
 
     if report_results == 'startendonly':
         results.drop(index=list(range(1, results.shape[0] - 1)), inplace=True)  # Drop all rows except first and last

{DiadFit-1.0.1 → DiadFit-1.0.5}/src/DiadFit.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: DiadFit
-Version: 1.0.1
+Version: 1.0.5
 Summary: DiadFit
 Home-page: https://github.com/PennyWieser/DiadFit
 Author: Penny Wieser