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Fixes to Potential and Scale #138

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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
c450c1e
Fix raw.potential schema, it should say /potential/<name>
sudarshanv01 Oct 16, 2023
3cfae1b
scale must be a VaspData type and not a float
sudarshanv01 Feb 2, 2024
c179ee5
Merge branch 'master' of github.com:vasp-dev/py4vasp into potential-f…
sudarshanv01 Feb 2, 2024
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4 changes: 2 additions & 2 deletions src/py4vasp/_data/structure.py
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Is the src/py4vasp/_data folder removed? I am not able to find it. However, there is src/py4vasp/calculation/_structure.py. I guess both of these files are the same.

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That is correct, the contents of _data have been moved to calculation. Accessing the contents of a calculation from calculation = Calculation.from_path(...) should show no difference from earlier.

Original file line number Diff line number Diff line change
Expand Up @@ -291,8 +291,8 @@ def _lattice_vectors(self):
return self._scale() * lattice_vectors[self._get_steps()]

def _scale(self):
if isinstance(self._raw_data.cell.scale, np.float_):
return self._raw_data.cell.scale
if isinstance(self._raw_data.cell.scale, (float, np.floating)):
return raw.VaspData(self._raw_data.cell.scale)
if not self._raw_data.cell.scale.is_none():
return self._raw_data.cell.scale[()]
else:
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2 changes: 1 addition & 1 deletion src/py4vasp/_raw/data.py
Original file line number Diff line number Diff line change
Expand Up @@ -82,7 +82,7 @@ class Cell:

lattice_vectors: VaspData
"Lattice vectors defining the unit cell."
scale: float
scale: VaspData = NONE()
"Global scaling factor applied to all lattice vectors."


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