Minor fixes#33
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Final commit was: When species are swapped and atom fixes are applied, changing the position of the atoms during the swap messes with the atom fix. The move now swaps species but keeps the positions the same, so the position fixes still apply. |
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When GMC was used with fixed atoms, the reflection step unfixed the atoms. I have corrected this.
When you start a run from a custom snapshot file you need the keyword "restart_file". If the run ends and you want to continue it from the latest snapshots and you leave this keyword in, it deletes the trajectory files and starts from the beginning again. The code now auto checks for the latest snapshots, if there aren't any, it uses the "restart_file" keyword, if "restart_file" is blank and there are no new snapshots, it does a clean start.