I created a prototype about how to load a Mechanism from a scm.plams.Results object. The example is incomplete, but it illustrates how to interact with PLAMS and importantly how to extract the relevant information from the AMS Energy Landscape. The example runs a BasinHopping calculation, and then a NudgeElasticBand, to produce a very simple Energy Landscape. This is composed of three local minima and one transition state for a water tetramer.
This test runs satisfactorily on my computer, but it doesn't on Github. This is because an important issue showed up: "We need AMS installed to check the associated python test". How can we overcome this issue (#23)?
nfaguirrec
commented
4 years ago
I created a prototype about how to load a Mechanism from a scm.plams.Results object. The example is incomplete, but it illustrates how to interact with PLAMS and importantly how to extract the relevant information from the AMS Energy Landscape. The example runs a BasinHopping calculation, and then a NudgeElasticBand, to produce a very simple Energy Landscape. This is composed of three local minima and one transition state for a water tetramer.
This test runs satisfactorily on my computer, but it doesn't on Github. This is because an important issue showed up: "We need AMS installed to check the associated python test". How can we overcome this issue (#23)?