v0.5.0

BiochemicalAlgorithms v0.5.0

Diff since v0.4.0
Diff since v0.4.9

Breaking changes:

• Clean up deprecated functions (#137) (@tkemmer)
• Bump minimum supported Julia version to 1.10 LTS (#161) (@tkemmer)
• Fix compat lower bounds (#162) (@tkemmer)
• FF: remove unused data files (#171) (@tkemmer)

Merged pull requests:

• Extended benchmarking (#129) (@jeleclaire)
• Clean up deprecated functions (#137) (@tkemmer)
• Reintroduce structure optimization (#141) (@tkemmer)
• Implement reading and writing of HIN files (#145) (@tkemmer)
• FileFormats: unify and document I/O interface (#146) (@tkemmer)
• Allow strings to be passed as AbstractStrings where possible (#152) (@tkemmer)
• FileFormats: fix missing bond orders read from HIN files (#155) (@tkemmer)
• Bump minimum supported Julia version to 1.10 LTS (#161) (@tkemmer)
• Fix compat lower bounds (#162) (@tkemmer)
• FF: allow AMBER options to be modified (#168) (@tkemmer)
• FF: remove unused data files (#171) (@tkemmer)
• FF: include all warnings in message shown after force field setup (#172) (@tkemmer)

Closed issues:

• FileFormats: HIN parser does not recognize bond orders (#154)
• FF: allow modification of AmberFF options (#148)
• FF: warnings from nonbonded components are not included in warning count after setup (#169)