set psi4 memory #169
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set psi4 memory #169
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Thanks @sef43 for opening this and glad to see it works for you! I think in general OpenFF Recharge would prefer using an OpenFF units based solution instead of asking everyone to convert to GB, especially as it seems that by default psi4 assumes 500 MiB is available. It'd also be best to have a default value for the |
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thanks @lilyminium ! Will close this one in favour of yours #170 |
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Description
will fix #168
enables setting the psi4 memory limit with running resp.
This works for my purposes. I can now run resp on larger molecules without psi4 complaining about hitting the memory limits.
Happy to change syntax/ implementation to whatever you prefer
Status