Electronic #2

tboland1 · 2022-04-13T21:10:15Z

Adding electronic structure workflow and bug fixes

…electronic

…nctions to logical modules

…ff sites

…electronic

…,bader run

…the correct slurm variable to set npar. so i fixed it

…6] eV window around efermi. add user option for window

…rkflow, add task_label to additional_fields not tags

…electronic

… structures

…tion. fix cmdlrelaxset's ediff value. reformat name for electronicFW if not cdd.

…hed to that obj_id

…tion errors

…to database. machine learning needs that object

tboland1 added 30 commits December 6, 2021 17:17

adding electronic properites workflow

31ee782

first commit of new workflow

8596193

introduce new code: automate routine for computing electronic and bader

a51374c

update vasp from prev for dos and bader

7b42129

Merge branch 'electronic' of https://github.com/cmdlab/Hetero2d into …

5b9d9db

…electronic

update workflow package imports, add new electronic workflow, move fu…

4ea267d

…nctions to logical modules

create parsers, now in workflow testing phase

522ef70

fix workflow run bugs

474fd5b

update icharg value

b5767cd

modify run_calc file and workflow to do a double kpoint run for chgcar

1543e59

update gridfs for dos

5e31377

update parser output

a425f05

update electronic workflow

689a1fc

fix bug in average_z_sep

5590551

fix bug in average_z_sep

50b791c

add correct name to 2d-substrate heterostructs based on stacked wycko…

c9de99d

…ff sites

fix bugs

ad5a572

Merge branch 'electronic' of https://github.com/cmdlab/Hetero2d into …

4831030

…electronic

update parse output

cead474

update run calc and core to use custom custodian handler

76e792e

debugging run_calc and appending cdd analysis to same db entry as dos…

81b803f

…,bader run

modify run_calc to set npar. custodian currently does not search for …

6b6c7d0

…the correct slurm variable to set npar. so i fixed it

updated ToDb: dos->element projected with 0.05 eV res and default [4,…

18279df

…6] eV window around efermi. add user option for window

update obj_id variable pass

a91f070

fix auto_npar

0b695a1

push obj_id to cdd calculation spec

4d95054

add flags to depends to trigger slurm_npar

5eca757

remove parent cdd_combined from iso NSCF, clarify error message in wo…

5da0f23

…rkflow, add task_label to additional_fields not tags

update cdd error message

1411957

fix bug in vasp interface set

d60e6aa

tboland1 added 28 commits February 1, 2022 15:57

Merge branch 'electronic' of https://github.com/cmdlab/Hetero2d into …

82fe718

…electronic

fix logic error for vis_static; structure now updates to the isolated…

870bf13

… structures

add logger to CDD parser

d622086

delete random }

3d4dae0

clean up unneeded comments

13f3f7d

include amin. add option to include dipole correction in nscf calcula…

c770ede

…tion. fix cmdlrelaxset's ediff value. reformat name for electronicFW if not cdd.

change out final structure from previous run is obtained.

1c912b5

remove amin

ef8353a

fix pushing obj_id for combined system so the cdd analysis can be pus…

39a1d1d

…hed to that obj_id

remove conflicting isym tag

30063c2

clean up formatting of documents

459cbd5

change task_name to task_label

76fa14c

update parser

bc3fdfb

fix parse output

2e29b8e

fix parse output

91dcbdf

fix parse output

74b2f5c

fix entry of dos into grid fs

16eb1e2

don't push None to fw spec

0fdfd22

fix brackets for database pushing

9b949a5

cleaning up store_data for cdd update

0295bfa

add logger info to processing document clean up debug code, add excep…

740eb10

…tion errors

fix logic error in slurm_npar

d6bb38e

update docs, add get_dos utility, update parser to put completedos in…

419fe82

…to database. machine learning needs that object

fix Electronic to DB parser. add z proj chg for NSCF structures

7613099

update decompress to describe behaviour of function

8142c9e

fix stupid error

293e3a3

add complete dos to import for utils

faa1980

add todo

578496f

tboland1 merged commit 467e6af into master Apr 13, 2022

tboland1 deleted the electronic branch April 13, 2022 21:10

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Electronic #2

Electronic #2

tboland1 commented Apr 13, 2022

Electronic #2

Electronic #2

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tboland1 commented Apr 13, 2022