Commit Graph

41 Commits

Author SHA1 Message Date
Alyssa Travitz
2311a2f2d9 ruff formatting part 2 - everything but the tests (#1610)
* add more checks

* make precommit manual

* apply formatting to pyproject.toml

* add TODO

* remove unneeded, add a few more

* add ruff, but turn everything off

* add openfe known first party

* format highest-level files

* first half of openfe protocols

* second half of openfe protocols

* openfe protocols formatting, with alyssa's fmt skips

* add ruff formatter to precommit

* fmt: off all vendored _rfe_utils code

* addressing review comments

* format openfe/utils

* format openfe/setup

* first batch of cli formatting

* second batch of cli formatting

* formatting the rest of openfecli commands

* format openfecli/parameters

* format openfe/storage

* run precommit

* Update openfecli/commands/gather.py

Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>

* update example notebooks branch for v1.7.0 docs changes (#1615)

* bump example notebooks branch

* add ipykernel to env

* roll back to fixing septop branch

* i dont think we want ipykernel

* bump to tmp_fix_docs branch

* point to branch revert-237-v1.7_cookbooks

* point to latest example notebooks release

* remove colab button, point to updated example notebooks, reorg landing page (#1618)

* remove colab button from example notebooks in docs

* point to example notebooks 2025.10.2

* replace 'try' with CLI

---------

Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
2025-10-24 14:09:45 -07:00
Alyssa Travitz
148af2694c Update cli docs (#1264) 2025-04-30 13:46:11 -07:00
Alyssa Travitz
66ac2bdc64 migrate json loading to new gufe syntax (#1177)
* updates to cli from_json

* replacing dump instances with to_json

* Remove unnecessary imports of JSON_HANDLER

* addressing review

---------

Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Co-authored-by: David L. Dotson <dotsdl@gmail.com>
2025-03-25 23:32:26 +00:00
Alyssa Travitz
915d11022c Support outdir created at runtime (#1072)
* adding test

* create directories

* fixing a word

* update news

* update news
2025-01-14 16:50:37 +00:00
Alyssa Travitz
c2e4ee9bda 986 input validation for directory names (#1024) 2024-12-06 16:40:31 -08:00
Mike Henry
f2acb2ea46 Don't dump all results to std out 2024-04-15 16:26:44 +01:00
richard gowers
368c269bd6 docs: improved quickrun docs 2024-02-22 14:45:24 +00:00
David W.H. Swenson
4e0a50b86b Update logging; final tests 2023-07-31 16:35:24 -05:00
David W.H. Swenson
8a6ad15ee1 add main guard run for quickrun 2023-07-27 12:42:01 -05:00
David W.H. Swenson
ce02a988d5 use stdout for our INFO loggers 2023-07-27 12:07:34 -05:00
David W.H. Swenson
93b002d2a6 updates to logging (esp around quickrun) 2023-07-27 11:43:56 -05:00
David W.H. Swenson
a8c0c92058 Reconfigure stdout to be line-buffered in quickrun 2023-06-26 11:36:07 +01:00
richard gowers
aae142cf86 add n_retries=2 to quickrun command 2023-06-12 10:16:16 +01:00
David W.H. Swenson
eb8d08a199 Reorganize CLI command section grouping 2023-05-10 11:56:32 -04:00
David W.H. Swenson
b4a90e5e97 Silence openmmtools.multistate API warnings 2023-05-06 20:23:19 +01:00
David W.H. Swenson
277df7a100 use :: to give code block in quickrun 2023-04-18 13:14:27 +01:00
riesben
a3a3ea2ac4 mutated to func decorator 2023-04-10 10:51:36 +01:00
riesben
13f5f9319c simple duration printout 2023-04-10 10:51:36 +01:00
richard gowers
0888efef24 quickrun: remove hack around not outputting settings in results
now we're using gufe Tokenizable Settings we can include this in our outputs
2023-04-06 11:28:58 +01:00
Richard Gowers
277f31ccaa Update openfecli/commands/quickrun.py
Co-authored-by: David W.H. Swenson <david.swenson@omsf.io>
2023-04-06 10:05:08 +01:00
richard gowers
77c0377a72 cli: fixup quickrun default output
can't use click.File to find path, so instead save in work_dir

name after transformation hash
2023-04-06 10:05:08 +01:00
richard gowers
5c81343775 cli: quickrun now always creates json output 2023-04-06 10:05:08 +01:00
richard gowers
910d07372d cli: fix quickrun when dir didn't exist 2023-04-06 10:05:08 +01:00
David W.H. Swenson
dde826849f quickrun --directory => --work-dir; cwd as default 2023-04-06 10:05:08 +01:00
richard gowers
9f35b87a87 fix execute_DAG usage following gufe update 2023-04-05 13:09:16 +01:00
richard
3832c99a68 fixup 2023-02-18 16:43:37 +00:00
richard
8108d711f5 temporarily strip out settings from quickrun output 2023-02-18 16:43:37 +00:00
richard
86be60c764 CLI: fixup quickrun for gufe 5 2022-12-16 17:39:27 +00:00
David W.H. Swenson
5ab1ac66fe Finish quickrun error handling (#215)
* quickrun should error if a unit errors

* Fix incorrect naming

* steps toward fixing error handling

* I think I'm reasonably happy with this.

* update tests to match new output dict

* cleanup

* Update write_transformation_json.py

Co-authored-by: Richard Gowers <richardjgowers@gmail.com>
2022-10-31 13:14:58 -05:00
David W.H. Swenson
46eda6ddf2 Fix incorrect naming 2022-10-31 09:48:21 +00:00
David W.H. Swenson
fb53491936 quickrun should error if a unit errors 2022-10-31 09:48:21 +00:00
David W.H. Swenson
ac23e42662 use JSON_HANDLER.decoder on loading 2022-10-25 08:59:46 -05:00
David W.H. Swenson
2e38cf9e0c add JSON_HANDLER stuff to quickrun docstring 2022-10-24 15:46:20 -05:00
David W.H. Swenson
0264737bb1 improve JSON output file contents 2022-10-24 14:27:44 -05:00
David W.H. Swenson
f06078268a Error if JSON output file already exists 2022-10-24 14:10:46 -05:00
David W.H. Swenson
6447b917b9 Update based on review comments
Still need to add tests for this. Also, it looks like DummyProtocol
isn't doing any file output here ... need to figure out why
2022-10-24 10:27:49 -05:00
David W.H. Swenson
6450b5e47b improve command docs 2022-10-03 13:53:20 -05:00
David W.H. Swenson
2104d86fc5 Working version of the quickrun, with results! 2022-09-29 15:36:04 -05:00
David W.H. Swenson
9b2b2317f5 Fix name error 2022-09-29 15:19:38 -05:00
David W.H. Swenson
b4b73ca668 switch to taking transformation as input 2022-09-29 13:28:18 -05:00
David W.H. Swenson
232aa73bb5 quickrun CLI command 2022-09-22 14:37:30 -05:00