allow for no XML to be provided

smog-server / OpenSMOG

OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.

MIT License

11 stars 7 forks source link

Closed Whitford closed 4 months ago

Whitford commented 4 months ago

this is necessary for smog-server files to be used in opensmog. There may be other cases where no XML file is needed.

Whitford commented 4 months ago

The "noxml" flag has been added to loadSystem.

see commit 2a43ac7

I'm leaving this open until I had some new checks to opensmogcheck.

Whitford commented 4 months ago

checks added. see commit 731156b