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Feat: Add OSZICAR information to HDF5 #136

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merged 46 commits into from
Feb 22, 2024
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7497775
Convert a Series to a frame through the to_frame method in Series
sudarshanv01 Aug 1, 2023
02d54b6
Implement to_frame for sequence of series
sudarshanv01 Aug 1, 2023
c557f72
Alter to_frame to allow it to take in multiple y-inputs
sudarshanv01 Aug 1, 2023
efca677
Refactor to_frame
sudarshanv01 Aug 1, 2023
9d180c7
Add width to series
sudarshanv01 Aug 1, 2023
18b268d
assert in to_frame that the dimension of weight and y is the same
sudarshanv01 Aug 2, 2023
0bd3f51
Allow different length series to to_frame
sudarshanv01 Aug 2, 2023
cda4814
Create the to_csv method
sudarshanv01 Aug 2, 2023
be04713
Implement to_csv method in the Mixin class
sudarshanv01 Aug 2, 2023
0b35fe1
Add to_csv and to_frame to the Mixin class
sudarshanv01 Aug 3, 2023
30b0b13
Apply black and isort
sudarshanv01 Aug 3, 2023
f5a4881
Added not_core to tests needing pandas
sudarshanv01 Aug 3, 2023
bafcb11
black and isort code formatting
sudarshanv01 Aug 3, 2023
b6db94c
Added more not_core to graph tests
sudarshanv01 Aug 3, 2023
ad66601
Change resolve to absolute when getting absolute path for mixin tests
sudarshanv01 Aug 3, 2023
92b51a4
Added documentation for the and methods
sudarshanv01 Aug 3, 2023
623124a
Update developer depedencies with ipykernel
sudarshanv01 Aug 3, 2023
bcb6f89
Merge branch 'vasp-dev:master' into master
sudarshanv01 Aug 3, 2023
a907827
Allow install github actions to run on pull requests
sudarshanv01 Aug 3, 2023
0d5838f
Merge branch 'master' of github.com:sudarshanv01/py4vasp
sudarshanv01 Aug 3, 2023
7f8739f
Added pip installation of ipykernel into install.yaml
sudarshanv01 Aug 3, 2023
f4f1515
Merge branch 'vasp-dev:master' into master
sudarshanv01 Aug 3, 2023
5c1240d
add pre-commit-config.yaml and pre-commit as a dependency
sudarshanv01 Aug 3, 2023
9a32998
Merge branch 'master' of github.com:sudarshanv01/py4vasp
sudarshanv01 Aug 3, 2023
0671d9e
Merge branch 'master' of github.com:vasp-dev/py4vasp
sudarshanv01 Sep 10, 2023
e5e244e
Merge branch 'master' of github.com:vasp-dev/py4vasp
sudarshanv01 Sep 25, 2023
f578627
Merge branch 'master' of github.com:vasp-dev/py4vasp
sudarshanv01 Oct 4, 2023
1af7627
Create raw and schema addition for OSZICAR
sudarshanv01 Feb 1, 2024
cacb5d1
Outline of oszicar to_dict
sudarshanv01 Feb 2, 2024
e1535f3
Outline of oszicar to_dict
sudarshanv01 Feb 2, 2024
9f8a0ae
Merge branch 'master' of github.com:vasp-dev/py4vasp
sudarshanv01 Feb 2, 2024
1f0cb70
Merge branch 'master' into oszicar-info
sudarshanv01 Feb 2, 2024
26b97a3
Make the OSZICAR capitalized
sudarshanv01 Feb 2, 2024
45166b7
Implement hdf5 to py4vasp oszicar _data
sudarshanv01 Feb 4, 2024
c4573a5
add test for factory method
sudarshanv01 Feb 4, 2024
6708984
Change implementation to take mixins
sudarshanv01 Feb 4, 2024
b7382ec
implement a to_graph method
sudarshanv01 Feb 4, 2024
455275b
Merge branch 'master' of github.com:vasp-dev/py4vasp
sudarshanv01 Feb 4, 2024
0908451
Merge branch 'master' into oszicar-info
sudarshanv01 Feb 4, 2024
5fe54e1
changes to make everything conform with recent changes in master
sudarshanv01 Feb 4, 2024
10454b1
Add documentation
sudarshanv01 Feb 5, 2024
781a4af
Remove error commit of data.py
sudarshanv01 Feb 12, 2024
3005e09
change y-label with selection
sudarshanv01 Feb 12, 2024
bf4a2bf
Fix label in tests
sudarshanv01 Feb 12, 2024
33c6f2a
Move OSZICAR schema
sudarshanv01 Feb 22, 2024
8d47dad
Fix slice issue with oszicar
sudarshanv01 Feb 22, 2024
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Added more not_core to graph tests
sudarshanv01 committed Aug 3, 2023
commit b6db94caa46fc7db39ab7e21380bc4e45f69a2cb
12 changes: 7 additions & 5 deletions tests/third_party/graph/test_graph.py
Original file line number Diff line number Diff line change
@@ -286,14 +286,14 @@ def test_add_label_to_multiple_lines(parabola, sine, Assert):
assert graph.series[1].name == "new label sine"


def test_convert_parabola_to_frame(parabola, Assert):
def test_convert_parabola_to_frame(parabola, Assert, not_core):
graph = Graph(parabola)
df = graph.to_frame()
Assert.allclose(df["parabola.x"], parabola.x)
Assert.allclose(df["parabola.y"], parabola.y)


def test_convert_sequence_parabola_to_frame(parabola, sine, Assert):
def test_convert_sequence_parabola_to_frame(parabola, sine, Assert, not_core):
sequence = [parabola, sine]
graph = Graph(sequence)
df = graph.to_frame()
@@ -303,7 +303,7 @@ def test_convert_sequence_parabola_to_frame(parabola, sine, Assert):
Assert.allclose(df["sine.y"], sine.y)


def test_convert_multiple_lines(two_lines, Assert):
def test_convert_multiple_lines(two_lines, Assert, not_core):
graph = Graph(two_lines)
df = graph.to_frame()
assert len(df.columns) == 3
@@ -312,7 +312,7 @@ def test_convert_multiple_lines(two_lines, Assert):
Assert.allclose(df["two_lines.y1"], two_lines.y[1])


def test_convert_two_fatbands_to_frame(two_fatbands, Assert):
def test_convert_two_fatbands_to_frame(two_fatbands, Assert, not_core):
graph = Graph(two_fatbands)
df = graph.to_frame()
Assert.allclose(df["two_fatbands.x"], two_fatbands.x)
@@ -335,7 +335,9 @@ def test_write_csv(tmp_path, two_fatbands, non_numpy, Assert, not_core):
Assert.allclose(ref_rounded, actual_rounded)


def test_convert_different_length_series_to_frame(parabola, two_lines, Assert):
def test_convert_different_length_series_to_frame(
parabola, two_lines, Assert, not_core
):
sequence = [two_lines, parabola]
graph = Graph(sequence)
df = graph.to_frame()