v1.10.1

What's Changed

• Bump golang.org/x/text from 0.16.0 to 0.17.0 by @dependabot in #123
• minor doc update by @rvhonorato in #124
• Don't allow SLURM scheduler to be used together with mode=batch by @rvhonorato in #125

Full Changelog: v1.10.0...v1.10.1

v1.10.0

What's Changed

• Sort the job array by scenario by @rvhonorato in #121

Full Changelog: v1.9.0...v1.10.0

v1.9.0

What's Changed

• Raise error if module is not found in haddock3 installation by @rvhonorato in #118
• Added missing ilrmsdmatrix module by @amjjbonvin in #116
• Bump github.com/go-test/deep from 1.1.0 to 1.1.1 by @dependabot in #113
• Bump github.com/golang/glog from 1.2.1 to 1.2.2 by @dependabot in #114
• Update go-releaser and setup-go actions by @rvhonorato in #119

New Contributors

• @amjjbonvin made their first contribution in #116

Full Changelog: v1.8.1...v1.9.0

v1.8.1

What's Changed

• Bump golang.org/x/text from 0.15.0 to 0.16.0 by @dependabot in #110
• fix typo in MODEL header by @rvhonorato in #111
• bump version to v1.8.1 by @rvhonorato in #112

Full Changelog: v1.8.0...v1.8.1

v1.8.0

What's Changed

• Bump github.com/golang/glog from 1.1.2 to 1.2.0 by @dependabot in #93
• Add devcontainer with SLURM by @rvhonorato in #94
• Add SLURM interface by @rvhonorato in #96
• Fix linting issues by @rvhonorato in #97
• Rolling submission by @rvhonorato in #100
• Add arguments to CreateJobHeader by @rvhonorato in #101
• Add mdbook by @rvhonorato in #102
• Create mdbook.yml by @rvhonorato in #103
• Port docs from haddocking.github.io by @rvhonorato in #104
• Update docs by @rvhonorato in #105
• Bump github.com/golang/glog from 1.2.0 to 1.2.1 by @dependabot in #106
• Bump golang.org/x/text from 0.14.0 to 0.15.0 by @dependabot in #107
• add restarting-a-benchmark.md by @rvhonorato in #108
• update version constant to v1.8.0 by @rvhonorato in #109

Full Changelog: v1.7.0...v1.8.0

v1.7.0

Feature

This version implements a restart feature.

I1116 13:28:09.721754   58085 main.go:192] ############################################
W1116 13:28:09.721797   58085 main.go:207] +++ 2OOB_true-interface is INCOMPLETE - restarting +++
I1116 13:28:09.721810   58085 main.go:204] 1GGR_center-of-mass - DONE - skipping
I1116 13:28:09.721823   58085 main.go:204] 1A2K_random-restraints - DONE - skipping
W1116 13:28:09.721988   58085 main.go:207] +++ 1GGR_true-interface is INCOMPLETE - restarting +++
I1116 13:28:09.721999   58085 main.go:204] 1GGR_random-restraints - DONE - skipping
I1116 13:28:09.722030   58085 main.go:204] 1A2K_center-of-mass - DONE - skipping
I1116 13:28:09.722010   58085 main.go:204] 1PPE_random-restraints - DONE - skipping
W1116 13:28:09.722072   58085 main.go:207] +++ 1PPE_true-interface is INCOMPLETE - restarting +++
W1116 13:28:09.722087   58085 main.go:207] +++ 1A2K_true-interface is INCOMPLETE - restarting +++
I1116 13:28:09.722165   58085 main.go:204] 1PPE_center-of-mass - DONE - skipping
I1116 13:28:09.722041   58085 main.go:204] 2OOB_center-of-mass - DONE - skipping
I1116 13:28:09.722483   58085 main.go:204] 2OOB_random-restraints - DONE - skipping
I1116 13:28:57.531951   58085 main.go:226] 2OOB_true-interface - DONE in 47.81 seconds
I1116 13:29:46.939726   58085 main.go:226] 1GGR_true-interface - DONE in 97.22 seconds
I1116 13:29:56.830500   58085 main.go:226] 1PPE_true-interface - DONE in 107.11 seconds
I1116 13:30:40.741859   58085 main.go:226] 1A2K_true-interface - DONE in 151.02 seconds
I1116 13:30:40.741907   58085 main.go:235] ############################################

If for some reason your benchmarking is interrupted, you can now re-run the haddock-runner and it will continue from where it stopped.

To make sure the results are consistent, it will create a checksum of both the configuration yaml and of the input txt and show you a warning. This ensures that parameters and input has not changed mid-execution.

Thanks @VGPReys for the input about this 👍🏽

What's Changed

• Bump golang.org/x/text from 0.13.0 to 0.14.0 by @dependabot in #89
• Create checksum of key files by @rvhonorato in #90
• Identify the run state by @rvhonorato in #91
• Prepare release v1.7.0 by @rvhonorato in #92

Full Changelog: v1.6.5...v1.7.0

v1.6.5

What's Changed

• update tbl regex for LoadDataset by @rvhonorato in #85
• bump version by @rvhonorato in #86

Full Changelog: v1.6.4...v1.6.5

v1.6.4

What's Changed

• add devcontainer.json by @rvhonorato in #73
• Improve LoadHaddock3Params by @rvhonorato in #82
• update version by @rvhonorato in #83

Full Changelog: v1.6.3...v1.6.4

v1.6.3

What's Changed

• Improve pattern detection in WriteRunToml by @rvhonorato in #78
• Refactor fname matching by @rvhonorato in #80

Full Changelog: v1.6.2...v1.6.3

v1.6.2

What's Changed

• Bump golang.org/x/text from 0.12.0 to 0.13.0 by @dependabot in #70
• replace strings.Containts by regex.MatchString in LoadDataset by @rvhonorato in #72
• Ignore cg input by @rvhonorato in #75
• Bump version by @rvhonorato in #76

Full Changelog: v1.6.1...v1.6.2