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