Dataset.get_differences now uses assert_almost_equal for variables th…

…at represent numeric data

abipy/abio/abivars.py

@@ -44,7 +44,7 @@ def is_abivar(varname: str) -> bool:
     s.lower() for s in (
         "au", "nm",
         "Angstr", "Angstrom", "Angstroms", "Bohr", "Bohrs",
-        "eV", "Ha", "Hartree", "Hartrees", "K", "Ry", "Rydberg", "Rydbergs",
+        "eV", "meV", "Ha", "Hartree", "Hartrees", "K", "Ry", "Rydberg", "Rydbergs",
         "T", "Tesla",)
 }
 
@@ -462,10 +462,18 @@ def write_notebook(self, nbpath=None) -> str:
 
         return self._write_nb_nbpath(nb, nbpath)
 
-    def get_differences(self, other, ignore_vars=None) -> list[str]:
+    def get_differences(self, other, ignore_vars=None, decimal=7) -> list[str]:
         """
-        Get the differences between this AbinitInputFile and another.
+        Get the differences between this Dataset and another.
+
+        Args:
+            other: Other Dataset instance.
+            ignore_vars: List of variable names that should be ignored
+            decimal: Number of decimal places to check for equality. Default is 7.
         """
+        from numpy.testing import assert_almost_equal
+        abivars_database = get_codevars()["abinit"]
+
         diffs = []
         to_ignore = {"acell", "angdeg", "rprim", "ntypat", "natom", "znucl", "typat", "xred", "xcart", "xangst"}
         if ignore_vars is not None:
@@ -494,11 +502,45 @@ def get_differences(self, other, ignore_vars=None) -> list[str]:
             if other_only_keys:
                 diffs.append(f"The following variables are in other file but not in this one: "
                              f"{', '.join([str(k) for k in other_only_keys])}")
+
             for k in common_keys:
-                if self_dataset_dict[k] != other_dataset_dict[k]:
+                v1, v2 = self_dataset_dict[k], other_dataset_dict[k]
+
+                ok = True
+                exc_msg = ""
+                try:
+                    if abivars_database[k].vartype == "string":
+                        # Strict equality for abinit variables whose type is string.
+                        ok = v1 == v2
+
+                    elif isinstance(v1, str):
+                        # v1 is a string representing a number/vector with/without units.
+                        tokens_1, tokens_2 = v1.split(), v2.split()
+                        if is_abiunit(tokens_1[-1]):
+                            assert_almost_equal(np.array(tokens_1[:-1], dtype=float),
+                                                np.array(tokens_2[:-1], dtype=float), decimal=decimal)
+                            # Check units string as well
+                            ok = tokens_1[-1] == tokens_2[-1]
+                        else:
+                            assert_almost_equal(np.array(tokens_1, dtype=float),
+                                                np.array(tokens_2, dtype=float), decimal=decimal)
+                    else:
+                        # Assume v1 and v2 are numpy arrays, list, tuple.
+                        assert_almost_equal(v1, v2, decimal)
+
+                except Exception as exc:
+                    ok = False
+                    exc_msg = str(exc)
+
+                if not ok:
                     diffs.append(f"The variable '{k}' is different in the two files:\n"
-                                 f" - this file:  '{self_dataset_dict[k]}'\n"
-                                 f" - other file: '{other_dataset_dict[k]}'")
+                                 f" - this file:  '{v1}'\n"
+                                 f" - other file: '{v2}'")
+                    #if exc_msg:
+                    #    diffs[-1] += f"\npython exception: {exc_msg}"
+
+                    print(diffs[-1])
+
         return diffs
 
 

abipy/abio/tests/test_abivars.py

@@ -399,3 +399,6 @@ def test_get_differences(self):
         assert diffs == ["The following variables are in other file but not in this one: ecut"]
         diffs = inp2.get_differences(inp4, ignore_vars=["ngkpt", "ecut"])
         assert diffs == []
+
+        #inp1 = AbinitInputFile.from_string(s1)
+        #inp2 = AbinitInputFile.from_string(s2)

abipy/core/testing.py

@@ -13,11 +13,7 @@
 import json
 import tempfile
 import unittest
-try:
-    import numpy.testing as nptu
-except ImportError:
-    import numpy.testing.utils as nptu
-import abipy.data as abidata
+import numpy.testing as nptu
 
 from typing import Optional
 from functools import wraps