AbinitOutput.__str__ now prints dataframe with dims

abipy/abilab.py

@@ -220,6 +220,10 @@ def abiopen(filepath):
     if outnum.match(filepath) or abonum.match(filepath):
         return AbinitOutputFile.from_file(filepath)
 
+    if os.path.basename(filepath) == "log":
+        # Assume Abinit log file.
+        return AbinitLogFile.from_file(filepath)
+
     cls = abifile_subclass_from_filename(filepath)
     return cls.from_file(filepath)
 

abipy/abio/outputs.py

@@ -5,9 +5,11 @@ from __future__ import print_function, division, unicode_literals, absolute_impo
 
 import os
 import numpy as np
+import pandas as pd
 
 from collections import OrderedDict
-from monty.string import is_string
+from six.moves import cStringIO
+from monty.string import is_string, marquee
 from monty.functools import lazy_property
 from monty.termcolor import cprint
 from pymatgen.core.units import bohr_to_ang
@@ -477,6 +479,26 @@ class AbinitOutputFile(AbinitTextFile, NotebookWriter):
                 app("Atomic coordinates:")
                 app(str(df.coords))
 
+        # Print dataframe with dimensions.
+        dims_dataset, spginfo_dataset = self.get_dims_spginfo_dataset(verbose=verbose)
+        rows = []
+        for dtind, dims in dims_dataset.items():
+            d = OrderedDict()
+            d["dataset"] = dtind
+            d.update(dims)
+            d.update(spginfo_dataset[dtind])
+            rows.append(d)
+
+        from abipy.tools.printing import print_dataframe
+        df = pd.DataFrame(rows, columns=list(rows[0].keys()) if rows else None)
+        df = df.set_index('dataset')
+        strio = cStringIO()
+        print_dataframe(df, file=strio)
+        strio.seek(0)
+        app("")
+        app(marquee("Dimensions of calculation", mark="="))
+        app("".join(strio))
+
         return "\n".join(lines)
 
     def get_dims_spginfo_dataset(self, verbose=0):
@@ -550,7 +572,7 @@ class AbinitOutputFile(AbinitTextFile, NotebookWriter):
         with open(self.filepath, "rt") as fh:
             for line in fh:
                 line = line.strip()
-                if verbose: print("inblock:", inblock, " at line:", line)
+                if verbose > 1: print("inblock:", inblock, " at line:", line)
 
                 if line.startswith(magic_exit):
                     break
@@ -592,7 +614,7 @@ class AbinitOutputFile(AbinitTextFile, NotebookWriter):
                     else:
                         if line and line[0] == "-": line = line[1:]
                         tokens = grouper(2, line.replace("=", "").split())
-                        if verbose: print("tokens:", tokens)
+                        if verbose > 1: print("tokens:", tokens)
                         dims.update([(t[0], int(t[1])) for t in tokens])
 
             return dims_dataset, spginfo_dataset
@@ -859,7 +881,6 @@ class AboRobot(Robot):
                 rows.append(dims)
                 my_index.append(abo.relpath if index is None else index[i])
 
-        import pandas as pd
         return pd.DataFrame(rows, index=my_index, columns=list(rows[0].keys()))
 
     def get_dataframe(self, with_geo=True, with_dims=True, abspath=False, funcs=None):
@@ -893,7 +914,6 @@ class AboRobot(Robot):
             if funcs is not None: d.update(self._exec_funcs(funcs, abo))
             rows.append(d)
 
-        import pandas as pd
         row_names = row_names if not abspath else self._to_relpaths(row_names)
         return pd.DataFrame(rows, index=row_names, columns=list(rows[0].keys()))
 
@@ -909,7 +929,6 @@ class AboRobot(Robot):
                 ("overall_cputime", "proc0_cputime", "overall_walltime", "proc0_walltime")])
             rows.append(d)
 
-        import pandas as pd
         return pd.DataFrame(rows, index=row_names, columns=list(rows[0].keys()))
 
     # TODO