Merge branch 'wantianqi2009-master'

Author: singularitti

src/qha/basic_io/out.py

@@ -24,8 +24,9 @@ def save_x_tp(df, t, desired_pressures_gpa, p_sample_gpa, outfile_name):
     df = pd.DataFrame(df, index=t, columns=desired_pressures_gpa).iloc[:-4, :]
     df.columns.name = "T(K)\P(GPa)"
     sample = df.loc[:, df.columns.isin(p_sample_gpa)]
+    format_str = "%.15e"
     with open(outfile_name, "w") as f:
-        f.write(sample.to_string())
+        f.write(sample.to_string(float_format=lambda x: format_str % x))
 
 
 def save_x_pt(df, t, desired_pressures_gpa, t_sample, outfile_name):
@@ -34,34 +35,35 @@ def save_x_pt(df, t, desired_pressures_gpa, t_sample, outfile_name):
     df = pd.DataFrame(df[:-4].T, index=desired_pressures_gpa, columns=t[:-4])
     df.columns.name = "P(GPa)\T(K)"
     sample = df.loc[:, df.columns.isin(t_sample)]
+    format_str = "%.15e"
     with open(outfile_name, "w") as f:
-        f.write(sample.to_string())
+        f.write(sample.to_string(float_format=lambda x: format_str % x))
 
 
 def save_x_vt(x, t, volume_grid, t_sample, outfile_name):
     df = pd.DataFrame(x.T, index=volume_grid, columns=t)
     df.columns.name = "V(A^3)\T(K)"
     sample = df.loc[:, df.columns.isin(t_sample)]
+    format_str = "%.15e"
     with open(outfile_name, "w") as f:
-        f.write(sample.to_string())
+        f.write(sample.to_string(float_format=lambda x: format_str % x))
 
 
 def save_x_tv(x, t, volume_grid, t_sample, outfile_name):
     df = pd.DataFrame(x, index=t, columns=volume_grid).iloc[:-4, :]
     df.columns.name = "T(K)\V(A^3)"
     sample = df.loc[df.index.isin(t_sample[:-4]), :]
+    format_str = "%.15e"
     with open(outfile_name, "w") as f:
-        f.write(sample.to_string())
+        f.write(sample.to_string(float_format=lambda x: format_str % x))
 
 
 def make_starting_string() -> str:
     return textwrap.dedent(
         """\
         ============================================================
         Current time: {0:%Y-%m-%d %H:%M:%S}
-        """.format(
-            datetime.utcnow()
-        )
+        """.format(datetime.utcnow())
     )
 
 
@@ -72,9 +74,7 @@ def make_tp_info(min_temperature, max_temperature, min_pressure, max_pressure):
          Desired T range:    {0:6.2f} to {1:6.2f}  K
          Desired P range:    {2:6.2f} to {3:6.2f}  GPa
         ------------------------------------------------------------
-        """.format(
-            min_temperature, max_temperature, min_pressure, max_pressure
-        )
+        """.format(min_temperature, max_temperature, min_pressure, max_pressure)
     )
 
 
@@ -85,7 +85,5 @@ def make_ending_string(time_elapsed) -> str:
         Total elapsed time is: {0:8.2f} seconds
         Thanks for using QHA code, have a nice one :)
         ============================================================
-        """.format(
-            time_elapsed
-        )
+        """.format(time_elapsed)
     )