Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Feat: GW workflow with VASP #808

Open
wants to merge 32 commits into
base: main
Choose a base branch
from
Open

Feat: GW workflow with VASP #808

wants to merge 32 commits into from
+440 −0

Commits on Apr 17, 2024

  1. Added the Materials Virtual Lab GW Set to the repo and implemented th… 

    …e MVLGWSetGenerator
    @yanghan234
    yanghan234 committed Apr 17, 2024
    Configuration menu
    Copy the full SHA
    830e2d6 View commit details
    Browse the repository at this point in the history

  2. add a Materials Virtual Lab GW band structure maker

    @yanghan234
    yanghan234 committed Apr 17, 2024
    Configuration menu
    Copy the full SHA
    66083fb View commit details
    Browse the repository at this point in the history

  3. fix bug

    @yanghan234
    yanghan234 committed Apr 17, 2024
    Configuration menu
    Copy the full SHA
    e5b0ae1 View commit details
    Browse the repository at this point in the history

  4. rename MVLGWMaker

    @yanghan234
    yanghan234 committed Apr 17, 2024
    Configuration menu
    Copy the full SHA
    ebf6354 View commit details
    Browse the repository at this point in the history

  5. created a Flow that does all three stages (static, diag, gw) for a GW… 

    … band structure calculation
    @yanghan234
    yanghan234 committed Apr 17, 2024
    Configuration menu
    Copy the full SHA
    9324567 View commit details
    Browse the repository at this point in the history

Commits on Apr 19, 2024

  1. fixed bug

    @yanghan234
    yanghan234 committed Apr 19, 2024
    Configuration menu
    Copy the full SHA
    3c3e06a View commit details
    Browse the repository at this point in the history

Commits on Apr 21, 2024

  1. update the mvl gw yaml file and explicity copy the magmon in it

    @yanghan234
    yanghan234 committed Apr 21, 2024
    Configuration menu
    Copy the full SHA
    f00bcc5 View commit details
    Browse the repository at this point in the history

  2. update the gw workflow

    @yanghan234
    yanghan234 committed Apr 21, 2024
    Configuration menu
    Copy the full SHA
    4bfd28a View commit details
    Browse the repository at this point in the history

Commits on Apr 22, 2024

  1. Revert line 37 to original state and fixed a typo

    @yanghan234
    yanghan234 committed Apr 22, 2024
    Configuration menu
    Copy the full SHA
    d853aee View commit details
    Browse the repository at this point in the history

Commits on Jun 12, 2024

  1. update the class doc of MVLGWSetGenerator

    @yanghan234
    yanghan234 committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    eb286c3 View commit details
    Browse the repository at this point in the history

  2. rewrite job name

    @yanghan234
    yanghan234 committed Jun 12, 2024
    Configuration menu
    Copy the full SHA
    139b181 View commit details
    Browse the repository at this point in the history

Commits on Jun 13, 2024

  1. rewrite job name

    @yanghan234
    yanghan234 committed Jun 13, 2024
    Configuration menu
    Copy the full SHA
    2bb6037 View commit details
    Browse the repository at this point in the history

Commits on Sep 7, 2024

  1. Merge branch 'main' into hanyang/gw_with_vasp

    @yanghan234
    yanghan234 committed Sep 7, 2024
    Configuration menu
    Copy the full SHA
    b91184f View commit details
    Browse the repository at this point in the history

Commits on Sep 8, 2024

  1. make job and flow names short

    @yanghan234
    yanghan234 committed Sep 8, 2024
    Configuration menu
    Copy the full SHA
    0880262 View commit details
    Browse the repository at this point in the history

  2. update job name

    @yanghan234
    yanghan234 committed Sep 8, 2024
    Configuration menu
    Copy the full SHA
    bcca85f View commit details
    Browse the repository at this point in the history

Commits on Sep 15, 2024

  1. change the method names to adjust for recent updates on the main branch

    @yanghan234
    yanghan234 committed Sep 15, 2024
    Configuration menu
    Copy the full SHA
    db0b7a6 View commit details
    Browse the repository at this point in the history

  2. explicitly specify files to copy

    @yanghan234
    yanghan234 committed Sep 15, 2024
    Configuration menu
    Copy the full SHA
    f94f691 View commit details
    Browse the repository at this point in the history

  3. copied all data files for gw test case

    @yanghan234
    yanghan234 committed Sep 15, 2024
    Configuration menu
    Copy the full SHA
    7d33f83 View commit details
    Browse the repository at this point in the history

  4. add testcase for running MVL GW workflow

    @yanghan234
    yanghan234 committed Sep 15, 2024
    Configuration menu
    Copy the full SHA
    975fe78 View commit details
    Browse the repository at this point in the history

Commits on Sep 16, 2024

  1. Merge branch 'materialsproject:main' into hanyang/gw_with_vasp

    @yanghan234
    yanghan234 authored Sep 16, 2024
    Configuration menu
    Copy the full SHA
    982ccd4 View commit details
    Browse the repository at this point in the history

  2. modified the files needed to copy between jobs

    @yanghan234
    yanghan234 committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    b5c50c8 View commit details
    Browse the repository at this point in the history

  3. fixed wrong assertation

    @yanghan234
    yanghan234 committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    fb9dba7 View commit details
    Browse the repository at this point in the history

  4. added missing data files to run the tests

    @yanghan234
    yanghan234 committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    0a456f8 View commit details
    Browse the repository at this point in the history

  5. add a warning in the GW workflow

    @yanghan234
    yanghan234 committed Sep 16, 2024
    Configuration menu
    Copy the full SHA
    7cce683 View commit details
    Browse the repository at this point in the history

Commits on Sep 17, 2024

  1. removed MVL GW set yaml file, instead, import from pymatgen

    @yanghan234
    yanghan234 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    8f3bc83 View commit details
    Browse the repository at this point in the history

  2. reorganize the mvl jobs

    @yanghan234
    yanghan234 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    181463e View commit details
    Browse the repository at this point in the history

  3. reorganize the mvl gw workflow

    @yanghan234
    yanghan234 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    31e9f1d View commit details
    Browse the repository at this point in the history

  4. update test case for mvl gw workflow and update the test data

    @yanghan234
    yanghan234 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    41e0f7f View commit details
    Browse the repository at this point in the history

  5. Merge branch 'main' into hanyang/gw_with_vasp

    @yanghan234
    yanghan234 authored Sep 17, 2024
    Configuration menu
    Copy the full SHA
    dccbf1a View commit details
    Browse the repository at this point in the history

  6. update the mvl gw workflow

    @yanghan234
    yanghan234 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    e9b1408 View commit details
    Browse the repository at this point in the history

  7. update test case for mvl gw workflow and corresponding test data

    @yanghan234
    yanghan234 committed Sep 17, 2024
    Configuration menu
    Copy the full SHA
    b88eb4d View commit details
    Browse the repository at this point in the history

Commits on Oct 12, 2024

  1. Merge branch 'main' into hanyang/gw_with_vasp

    @yanghan234
    yanghan234 authored Oct 12, 2024
    Configuration menu
    Copy the full SHA
    c7b1521 View commit details
    Browse the repository at this point in the history