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First beta of 0.7.5

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@eljost eljost released this 22 Feb 08:41
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Deprecations and Breaking Changes

  • Entries for Gaussian-related utilities (formchk, unfchk, rwfdump) in .pysisyphusrc must be updated. Please see the documentation. For the above mentioned commands the trailing _cmd has been dropped (fchk_cmd=[path to fchk] is now only fchk=[path to fchk]). Alternatively, if the binaries are available on $PATH they should be found automatically by pysisyphus and their addition to .pysisyphusrc is not required. Whether the binaries are found is easily checked by executing pysisrc on the command line.