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feat: implement reading of the potential #110

Merged
merged 62 commits into from
Oct 3, 2023
Merged

feat: implement reading of the potential #110

merged 62 commits into from
Oct 3, 2023

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martin-schlipf
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  • Allow fine-grained reading of potentials from hdf5
  • Make isosurface plots of potential
  • Make xy-averaged plots from the potential

sudarshanv01 and others added 30 commits August 1, 2023 14:25
@sudarshanv01
Convert a Series to a frame through the to_frame method in Series
7497775
@sudarshanv01
Implement to_frame for sequence of series
02d54b6
@sudarshanv01
Alter to_frame to allow it to take in multiple y-inputs
c557f72
@sudarshanv01
Refactor to_frame
efca677
@sudarshanv01
Add width to series
9d180c7
@sudarshanv01
assert in to_frame that the dimension of weight and y is the same
18b268d
@sudarshanv01
Allow different length series to to_frame
0bd3f51
@sudarshanv01
Create the to_csv method
cda4814
@sudarshanv01
Implement to_csv method in the Mixin class
be04713
@sudarshanv01
Add to_csv and to_frame to the Mixin class
0b35fe1
@sudarshanv01
Apply black and isort
30b0b13
@sudarshanv01
Added not_core to tests needing pandas
f5a4881
@sudarshanv01
black and isort code formatting
bafcb11
@sudarshanv01
Added more not_core to graph tests
b6db94c
@sudarshanv01
Change resolve to absolute when getting absolute path for mixin tests
ad66601
@sudarshanv01
Added documentation for the and methods
92b51a4
@sudarshanv01
Update developer depedencies with ipykernel
623124a
@sudarshanv01
Merge branch 'vasp-dev:master' into master
bcb6f89
@sudarshanv01
Allow install github actions to run on pull requests
a907827
@sudarshanv01
Merge branch 'master' of github.com:sudarshanv01/py4vasp
0d5838f
@sudarshanv01
Added pip installation of ipykernel into install.yaml
7f8739f
@sudarshanv01
Merge branch 'vasp-dev:master' into master
f4f1515
@sudarshanv01
add pre-commit-config.yaml and pre-commit as a dependency
5c1240d
@sudarshanv01
Merge branch 'master' of github.com:sudarshanv01/py4vasp
9a32998
@sudarshanv01
Merge branch 'master' of github.com:vasp-dev/py4vasp
0671d9e
@sudarshanv01
Merge branch 'master' of github.com:vasp-dev/py4vasp
e5e244e
@sudarshanv01
Add the potential dataclass
e029fbd
@sudarshanv01
mock raw potential in raw_data class
fa62dfe
@sudarshanv01
Fixture for the reference potential
c61ead3
@sudarshanv01
Fix failing parser test
f2b6017
martin-schlipf and others added 27 commits September 28, 2023 15:18
@martin-schlipf
Implement plotting logic for total potential
1aa4e0c
@martin-schlipf
Raise error is selection is not a valid name of a potential
da9dd41
@martin-schlipf
Write better error message when data not found
a6d899a
@martin-schlipf
Implement selecting spin or multiple kind
2b06b43
@martin-schlipf
Fix: skip plot test for py4vasp-core
d94bbab
@martin-schlipf
Add workfunction to schema
c26b22e
@martin-schlipf
Create dummy infrastructure for workfunction
ddbf47b
@martin-schlipf
Implement method to get VBM and CBM
7dc49b7
@martin-schlipf
Implement reading a workfunction to a dictionary
99a38e1
@martin-schlipf
Implement basic plotting routine
9251117
@martin-schlipf
Check data is read from file
25eb54e
@martin-schlipf
Add tests for plotly and image export
5d8b61d
@martin-schlipf
Implement string conversion for workfunction class
272d21d
@martin-schlipf
Add documentaion for plot and read function
8b9a91a
@martin-schlipf
Fix typo
57614fd
@martin-schlipf
Add repr test and skip test for py4vasp-core
a3f71bd
@sudarshanv01
Get rid of vbm and cbm from reference until implemented in VASP
235df35
@martin-schlipf
Implement converting potential to string
4ea0d59
@martin-schlipf
Merge remote-tracking branch 'origin/potential' into potential
a93bcf7
@martin-schlipf
Merge branch 'potential' of github.com:vasp-dev/py4vasp into potential
c20f3f8
@martin-schlipf
Update documentation
9182049
@martin-schlipf
Fix name of function
05a5a34
@martin-schlipf
Rename label and xlabel
2454692
@martin-schlipf
Update urllib
87679dc
@martin-schlipf
Merge branch 'master' into potential
b5a743e
@martin-schlipf
Fix format
fb48a73
@martin-schlipf
Update platformdirs version
23c7844
@martin-schlipf martin-schlipf marked this pull request as ready for review October 3, 2023 06:43
@martin-schlipf martin-schlipf merged commit 9ad2741 into master Oct 3, 2023
21 checks passed
@martin-schlipf martin-schlipf deleted the potential branch October 3, 2023 06:57
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2 participants
@martin-schlipf @sudarshanv01