Commit Graph

22 Commits

Author SHA1 Message Date
Richard Gowers
0a64694fa5 Update fetch results (#779)
* update rbfe_results.tar.gz for new settings schema

* re-enable test_gather tests

* devscript for updating rbfe_results.tar.gz

* cli: gather: rework raw gather to work off protocol_result dict

this allows us to later deduplicate and remove the unit_results key from results dicts

* cli: gather: update expected gather results

current raw results are only one replicate, should probably have multiple repeats to test raw output

* cli: gather: use \t escape code in gather raw test

could instead normalise the whitespace to be more permissive...

* Apply suggestions from code review

Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>

* rerun ci

---------

Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
2024-03-26 19:08:02 -07:00
richard gowers
c8ee0f6d23 update sample data for gather tests 2024-02-06 17:47:47 +00:00
richard gowers
fcf5735b5f update openfecli test files for new settings 2024-02-06 00:08:18 +00:00
Richard Gowers
2af8dcda29 remove obsolete test data file (#621)
Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
2023-11-10 12:52:10 -07:00
Mike Henry
16e7f54e18 Duplicate /home/mmh/Downloads/results.tar (2).gz history in openfecli/tests/data/rbfe_results.tar.gz history. (#496) 2023-08-01 17:03:42 +01:00
richard gowers
8af9335f32 add tyk2 test files 2023-07-03 10:52:40 +01:00
David W.H. Swenson
afef1a2bb3 update rbfe_results.tar.gz: receptor => complex 2023-05-08 21:03:24 +01:00
richard gowers
75027f52c5 rework fetch commands from RHFE to RBFE 2023-05-08 19:25:21 +01:00
richard gowers
7ffb5e52a0 add rbfe tutorial results output 2023-05-08 19:18:16 +01:00
David W.H. Swenson
8b48d3f7ad Add tutorial fetchables 2023-05-07 13:11:48 -05:00
richard gowers
9fef246acb remake transformation jsons for dropping box_vector attribute 2023-04-11 21:28:28 +01:00
richard gowers
de05061d47 added test for gather 2023-04-06 10:05:08 +01:00
richard gowers
87df09a8e0 regenerated transformation files following gufe update 2023-04-03 11:08:24 +01:00
richard gowers
2eece2e725 TST: CLI: update json blobs for new SMC serialisation format 2023-03-13 12:18:17 +00:00
richard
07b4998313 updated test Transformation json files 2023-02-27 15:30:49 +00:00
richard
9900e5fd56 CLI: fixup another test data file following LigandAtomMapping migration 2023-01-31 21:26:46 +00:00
richard
e5c1ebd7d9 CLI: fixup test data file following LigandAtomMapping migration 2023-01-31 21:26:46 +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
richard
e2a6072f65 fixed saved json dump of transformation 2022-10-27 13:55:22 +01:00
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
c68c8f0ff5 move write_transformation_json to avoid coverage 2022-10-20 11:43:27 -05:00
David W.H. Swenson
a2e987ad72 Add test for quickrun 2022-10-03 14:38:26 -05:00