Skip to content

Commit

Permalink
Added get_differences method for AbinitInputFile objects. (#250)
Browse files Browse the repository at this point in the history
  • Loading branch information
@davidwaroquiers
davidwaroquiers authored Jun 28, 2022
1 parent f8cae90 commit eb5163d
Show file tree
Hide file tree
Showing 2 changed files with 118 additions and 0 deletions.
39 changes: 39 additions & 0 deletions abipy/abio/abivars.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -460,6 +460,45 @@ def write_notebook(self, nbpath=None):

return self._write_nb_nbpath(nb, nbpath)

def get_differences(self, other, ignore_vars=None):
"""
Get the differences between this AbinitInputFile and another.
"""
diffs = []
to_ignore = {"acell", "angdeg", "rprim", "ntypat", "natom", "znucl", "typat", "xred", "xcart", "xangst"}
if ignore_vars is not None:
to_ignore.update(ignore_vars)
if self.ndtset != other.ndtset:
diffs.append(f"Number of datasets in this file is {self.ndtset} "
f"while other file has {other.ndtset} datasets.")
return diffs
for idataset, self_dataset in enumerate(self.datasets):
other_dataset = other.datasets[idataset]
if self_dataset.structure != other_dataset.structure:
diffs.append("Structures are different.")
self_dataset_dict = dict(self_dataset)
other_dataset_dict = dict(other_dataset)
for k in to_ignore:
if k in self_dataset_dict:
del self_dataset_dict[k]
if k in other_dataset_dict:
del other_dataset_dict[k]
common_keys = set(self_dataset_dict.keys()).intersection(other_dataset_dict.keys())
self_only_keys = set(self_dataset_dict.keys()).difference(other_dataset_dict.keys())
other_only_keys = set(other_dataset_dict.keys()).difference(self_dataset_dict.keys())
if self_only_keys:
diffs.append(f"The following variables are in this file but not in other: "
f"{', '.join([str(k) for k in self_only_keys])}")
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]:
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]}'")
return diffs


class AbinitInputParser(object):

Expand Down
79 changes: 79 additions & 0 deletions abipy/abio/tests/test_abivars.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -320,3 +320,82 @@ def test_format_string_abivars(self):
assert format_string_abivars("pseudos", ["xxx", "yyy"]) == '\n "xxx,\n yyy"'
assert format_string_abivars("pseudos", 'xxx') == '"xxx"'
assert format_string_abivars("pseudos", '"xxx"') == '"xxx"'

def test_get_differences(self):
s1 = """
ngkpt 2 2 2
natom 2
ntypat 2
typat 1 2
znucl 48 34
xred
0.0000000000 0.0000000000 0.0000000000
0.2500000000 0.2500000000 0.2500000000
acell 1.0 1.0 1.0
rprim
0.0000000000 5.8556815705 5.8556815705
5.8556815705 0.0000000000 5.8556815705
5.8556815705 5.8556815705 0.0000000000
"""
s2 = """
ngkpt 2 2 2
natom 2
ntypat 2
typat 1 2
znucl 48 34
xred
0.0000000000 0.0000000000 0.0000000000
0.2500000000 0.2500000000 0.2500000000
acell 0.5 0.5 0.5
rprim
0.0000000000 11.711363141 11.711363141
11.711363141 0.0000000000 11.711363141
11.711363141 11.711363141 0.0000000000
"""
inp1 = AbinitInputFile.from_string(s1)
inp2 = AbinitInputFile.from_string(s2)
assert inp1.get_differences(inp2) == []
s1 = "natom 1 ntypat 1 typat 1 znucl 14 xred 0 0 0 ngkpt 2 2 2"
s2 = "natom 1 ntypat 1 typat 1 znucl 14 xred 0 0 0 ngkpt 3 3 3"
s3 = "natom 1 ntypat 1 typat 1 znucl 8 xred 0 0 0 ngkpt 2 2 2"
s4 = "natom 1 ntypat 1 typat 1 znucl 14 xred 0 0 0 ngkpt 2 2 2 ecut 6.0"
inp1 = AbinitInputFile.from_string(s1)
inp2 = AbinitInputFile.from_string(s2)
inp3 = AbinitInputFile.from_string(s3)
inp4 = AbinitInputFile.from_string(s4)
diffs = inp1.get_differences(inp2)
assert len(diffs) == 1
assert diffs[0] == "The variable 'ngkpt' is different in the two files:\n" \
" - this file: '2 2 2'\n" \
" - other file: '3 3 3'"
diffs = inp2.get_differences(inp1)
assert len(diffs) == 1
assert diffs[0] == "The variable 'ngkpt' is different in the two files:\n" \
" - this file: '3 3 3'\n" \
" - other file: '2 2 2'"
diffs = inp1.get_differences(inp2, ignore_vars=['ngkpt'])
assert diffs == []
diffs = inp1.get_differences(inp3)
assert diffs == ["Structures are different."]
diffs = inp1.get_differences(inp4)
assert diffs == ["The following variables are in other file but not in this one: ecut"]
diffs = inp4.get_differences(inp1)
assert diffs == ["The following variables are in this file but not in other: ecut"]
diffs = inp1.get_differences(inp4, ignore_vars=['ecut'])
assert diffs == []
diffs = inp2.get_differences(inp4)
assert len(diffs) == 2
assert "The following variables are in other file but not in this one: ecut" in diffs
assert "The variable 'ngkpt' is different in the two files:\n" \
" - this file: '3 3 3'\n" \
" - other file: '2 2 2'" in diffs
diffs = inp2.get_differences(inp4, ignore_vars=["ecut"])
assert diffs == [
"The variable 'ngkpt' is different in the two files:\n"
" - this file: '3 3 3'\n"
" - other file: '2 2 2'"
]
diffs = inp2.get_differences(inp4, ignore_vars=["ngkpt"])
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 == []

0 comments on commit eb5163d

Please sign in to comment.