MaginnGroup / Cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.
https://cassandra.nd.edu/
GNU General Public License v3.0
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Fix GEMC examples and prevent log volume moves #129

Closed emarinri closed 2 years ago

emarinri commented 2 years ago

The diethylether and isobutane GEMC examples had an extra line after the maximum volume move parameter. This would trigger an error due to code that would look at this line as a flag to activate volume moves in log space.

Since log space volume moves were implemented too long ago, and the code has changed since then, an error is thrown if the execution reaches tihs point.

Most of the log volume move code looks good, but it has not been tested yet.