Fix broken tutorials, misc code fixes, reorganization of functions into modules #26

ireaml · 2023-08-31T10:37:48Z

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…acroDensity into development(calysta)

…planar_average`

…er x,y or z direction rather than just z

…an internal code

…macroscopic and planar averages

…code

…ion of tutorial

move inverse_participation_ratio and to utils

update `Aligning band edged to reference potentials` section in tutorial to use package function rather than internal code

…acroDensity into development(calysta)

CalystaT and others added 30 commits August 25, 2023 13:56

updates

b359fdd

update

3fa296f

updated JOSS

6d658b3

updated to-dos

3a8e58d

updated JOSS paper

5853033

added JOSSpaper folder for organisation

c47dbfc

completed summary + macrodensity

1ec0830

fix paper link

b1da5d1

update plot_planar_average to recognise CHGCAR file

1423fb7

update first section of tutorial to simplify code as discussed

0509b82

refactor plot_planar_average to avoid code duplication

c25cc44

tidy up planar average section of tutorial 1

5fbc367

add authors to JOSSpaper.md

de20b35

formatting

c19b001

updated .bib file

dc92c4c

Merge branch 'development(calysta)' of https://github.com/WMD-group/M…

8a7234c

…acroDensity into development(calysta)

updated JOSSbib

775c5a3

fix image path in heterojunction tutorial

eaeb267

update todo

7b2d18f

add asmath to conf.py to show eqs properly

cebc031

add dollarmath extension to conf.py

f1bfb17

remove duplicated definitions of output_file and image_file in `plot_…

8d992db

…planar_average`

initial updates to heterojunction tutorial

a9bffc5

fix bug in one_2_2d in density file

55cceaf

formatting of density file

e496b5c

update plot_planar_average to allow user to perform average in eith…

f9f5bc4

…er x,y or z direction rather than just z

update HeteroJunction tutorial to use plot_planar_average rather th…

7d71a94

…an internal code

more updates of heterojunction tutorial

fdc82ba

update plot_planar_average to return dataframe instead of tuple of …

0fe721a

…macroscopic and planar averages

update tests & heterojunction tutorial accordingly

9d9e8da

ireaml and others added 29 commits August 30, 2023 18:45

fix band alignment tutorial

3b4522a

update band alignment folder

f06c46e

fix display of images in porous tutorial

bf3f560

formatting of plotting file

e469027

fix ip tutorial

6d43209

tutorials formatting

a4d97b8

update tutorials

85dff73

moved doctests to tutorials folder

d4cddd9

update ci.yaml

6205572

update tutorials

bb8b2cf

update tutorial 1 to use spherical_average rather than internal code

0ca7940

update tutorial to use plot_on_site_potential rather than internal …

b5ee1f1

…code

move spherical_average from tools to density for consistency

a008196

update Potential variation along vector in tutorial 1

0e3e9b6

restructure code in Potential variation along a specified vector sect…

b7b60fe

…ion of tutorial

move one_2_2d from density to tools

b67ee71

add docstring for plot_variation_along_vector

4d074b7

remove moving_cube as now covered by plot_variation_along_vector

c421d2b

numbers_2_grid,

ead535b

move inverse_participation_ratio and to utils

move points_2_plane to utils;

e6021d2

update `Aligning band edged to reference potentials` section in tutorial to use package function rather than internal code

Sit down with Calysta

95c43bb

Merge branch 'development(calysta)' of https://github.com/WMD-group/M…

ecf4a40

…acroDensity into development(calysta)

Delete .DS_Store

8ff791c

move subs_potentials to utils

0eee80b

move number_in_field to utils

e4db21d

fix plot in macrodensity.plotting.plot_active_space

8b17b12

fix issue in tests with pandas

603a4f3

fix tests issues

42500c4

update todos

319e870

ireaml merged commit d3f4621 into master Aug 31, 2023
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Fix broken tutorials, misc code fixes, reorganization of functions into modules #26

Fix broken tutorials, misc code fixes, reorganization of functions into modules #26

ireaml commented Aug 31, 2023

Fix broken tutorials, misc code fixes, reorganization of functions into modules #26

Fix broken tutorials, misc code fixes, reorganization of functions into modules #26

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ireaml commented Aug 31, 2023