First beta of 0.7.5
Pre-release
Pre-release
Deprecations and Breaking Changes
- Entries for Gaussian-related utilities (
formchk,unfchk,rwfdump) in.pysisyphusrcmust be updated. Please see the documentation. For the above mentioned commands the trailing_cmdhas been dropped (fchk_cmd=[path to fchk]is now onlyfchk=[path to fchk]). Alternatively, if the binaries are available on$PATHthey should be found automatically by pysisyphus and their addition to.pysisyphusrcis not required. Whether the binaries are found is easily checked by executingpysisrcon the command line.