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feat: create direct interface to force-field error analysis #108

Merged
merged 58 commits into from
Sep 18, 2023
Merged

feat: create direct interface to force-field error analysis #108

merged 58 commits into from
Sep 18, 2023

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martin-schlipf
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For the workshop, we want to be able to execute the MLFF error analysis from the Jupyter notebook

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
changed energy.py
61a6a46
@sudarshanv01
Merge branch 'master' of github.com:vasp-dev/py4vasp
0671d9e
@sudarshanv01
Implemented from_paths and from_files in comparecalculations
83b5ea0
@sudarshanv01
Implemented from_paths and from_files in comparecalculations
a8731f9
@sudarshanv01
Make sure that the constructor is not called, just like in calculation
fbc68be
@sudarshanv01
Implement CompareCalculations as a list of Calculations
4ceae2e
@sudarshanv01
Add missing license disclaimer
bf0b04a
@sudarshanv01
MLFFErrorAnalysis from_files and from_paths
8451955
@sudarshanv01
Refactor mlff error analysis
96e3848
@sudarshanv01
Add force attributes to error analysis class
9ecea7a
@sudarshanv01
Add stress attributes to mlfferroranalysis
b0dbe13
@sudarshanv01
Test the wildcard file options to mlfferror analysis
1f3ea09
@sudarshanv01
Implement a _from_data for testing mlff_error_analysis
5f295a0
@sudarshanv01
Tests for attributes coming from _from_data
fd42c5c
@sudarshanv01
Add validator
db21349
@sudarshanv01
Implement energy error
6934bed
@sudarshanv01
Get the stress error
93215ed
@sudarshanv01
Infer nions and nconfig from parent classes and not from forces
7f1fd89
@sudarshanv01
Test multiple calculations error calculation
c04f278
@sudarshanv01
Minor bug fix
8693bf2
@sudarshanv01
Store _files with MLFF
6bddd17
@sudarshanv01
Change error_analysis script with new MLFFErrorAnalysis class
c48dfd3
@sudarshanv01
Test if the error analysis script runs help
db23b92
@sudarshanv01
Merge branch 'master' of github.com:vasp-dev/py4vasp into workshop
ef26cdb
@sudarshanv01
Merge branch 'master' into workshop
da003ef
@sudarshanv01
Change from to_snakecase to quantity_name in _add_attribute
ea241b5
@sudarshanv01
Make error_analysis a script with the core package as well
bc69da4
@sudarshanv01
Fix issues for windows and black formatting for energy
547967f
@sudarshanv01 sudarshanv01 mentioned this pull request Sep 15, 2023
Closed
@sudarshanv01 sudarshanv01 marked this pull request as ready for review September 15, 2023 15:55
@martin-schlipf martin-schlipf merged commit de084b5 into master Sep 18, 2023
21 checks passed
@martin-schlipf martin-schlipf deleted the workshop branch September 18, 2023 13:27
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2 participants
@martin-schlipf @sudarshanv01