Closed
Conversation
…Doc (materialsproject#1119) * ensure consistent version of MACE model * add missing metadata in ForceFieldTaskDoc, MACE-MPA-0, test for it * precommit * add mace-mp-0b3 * expand from_force_field_name classmethods * precommit * add MACE_MP_0 MLFF option to supersede MACE; throw warning whenever MACE is specified without specific version * precommit
) * add info on jobflow remote and lobster workflow * remove file and fix linting * add another phonon example * add tutorial for phonons including mock_vasp * add tutorial test * test tutorial test * test tutorial test * test tutorial test * test tutorial test * split up workflow again * split up workflow again * split up workflow again * split up workflow again * add automerge * add automerge * add mock lobster and a lobster tutorial * fix bug in tutorial and fix calc summary * add plot * fix linting * fix linting * more type hints * fix linting * fix linting * fix linting * fix linting * fix more linting * fix final linting * Update pyproject.toml * adapt tutorial * fix linting and add a tmp dir to tutorial execution * remove file * print ref and actual values in testing.lobster.verify_inputs ValueError --------- Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
…#1120) * Update index.md * Update README.md * Update README.md * Update README.md
* add info on jobflow remote and lobster workflow * remove file and fix linting * add another phonon example * add tutorial for phonons including mock_vasp * add tutorial test * test tutorial test * test tutorial test * test tutorial test * test tutorial test * split up workflow again * split up workflow again * split up workflow again * split up workflow again * add automerge * add automerge * add mock lobster and a lobster tutorial * fix bug in tutorial and fix calc summary * add plot * fix linting * fix linting * more type hints * fix linting * fix linting * fix linting * fix linting * fix more linting * fix final linting * Update pyproject.toml * adapt tutorial * fix linting and add a tmp dir to tutorial execution * remove file * print ref and actual values in testing.lobster.verify_inputs ValueError * add a qha tutorial * add unit in document * add tutorials to doc * fix linting * fix syntax * add tutorials to doc attempt2 * fix line length * fix line length * final fix linting * test fixing the linter again * update tests * fix linting * fix linting * fix more linting * fix more linting * fix more linting * fix tutorial * update gruneisen workflow * update gruneisen workflow * update gruneisen workflow * update test * fix linting * fix linting * fix linting * fix linting * hopefully fix linting errors * exclude grunisen file from ruff * ADD COMMENTS --------- Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
* try to fix the doc * try to fix the doc
* try to fix the doc * try to fix the doc * add headlines to two tutorials * fix spelling * fix linting * remove one comment
* include gruneisen workflow in tutorials list * hide warnings * fix linting * Update tutorials.md --------- Co-authored-by: J. George <JaGeo@users.noreply.github.com>
…erialsproject#1130) * Create high_level_overview.md Drafting the tutorial text. * added Job and Flow makers section to the tutorial * added Job and Flow makers section to the tutorial * changed the style of the tutorial * structure the text better * Added todo Noting some idea * added the section for InputSet and Builder * adding job maker @job decorator explanation * Update key_concepts_overview.md * removing unnecessary line * remove unnecessary lines * added section for taskdocs * fixing typo * fixing typo * Noting some idea * revised the tutorial, fixed tpos etc. * minor changes * minor changes * Auto-update pre-commit hooks * Update docs/user/key_concepts_overview.md Co-authored-by: J. George <JaGeo@users.noreply.github.com> * fix small things * fix docstring * added example code snippets --------- Co-authored-by: QuantumChemist <QuantumChemist@users.noreply.github.com> Co-authored-by: J. George <JaGeo@users.noreply.github.com>
* Create high_level_overview.md Drafting the tutorial text. * added Job and Flow makers section to the tutorial * added Job and Flow makers section to the tutorial * changed the style of the tutorial * structure the text better * Added todo Noting some idea * added the section for InputSet and Builder * adding job maker @job decorator explanation * Update key_concepts_overview.md * removing unnecessary line * remove unnecessary lines * added section for taskdocs * fixing typo * fixing typo * Noting some idea * revised the tutorial, fixed tpos etc. * minor changes * minor changes * Auto-update pre-commit hooks * Update docs/user/key_concepts_overview.md Co-authored-by: J. George <JaGeo@users.noreply.github.com> * fix small things * fix docstring * added example code snippets * fix example flow names --------- Co-authored-by: QuantumChemist <QuantumChemist@users.noreply.github.com> Co-authored-by: J. George <JaGeo@users.noreply.github.com>
* test commit * test commit * small improvements * small improvements
* Update test files for fitting with tutorial Makes the tutorial between aims and Vasp the same * Add FHI-aims phonon tutorial * Add utils for mock_aims monkey_patch for tutorials in FHI-aims added * Fix Lint errors in testing * Fix linting errors test data and the tutorial * Readd print statement in aims tutorial Printing here makes sense * Set species dir in tutorial Settings not setup in test area * Fix species dir fix for aims tutorial * Fix tutorial in test direc
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
5 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
pre submit to main repo, test fixes here