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- add function that identifies the ASE version of the user and calls `Dynamics.run()` appropriately based on that version - update all calls to `Dynamics.run()` within the NFF `nvt.py` file
The test checks that the dynamics run properly (creating the output files correctly) and within a short period of time (to ensure that the default 100-million steps that the ASE dynamics uses by default does not occur).
recisic
previously approved these changes
Apr 19, 2025
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I just removed the references to |
xiaochendu
approved these changes
Apr 21, 2025
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This pull request addresses (or partly addresses) #25 , where recent changes to the ASE package was breaking the calls to
Dynamics.run()in many of our MD calculators in NFF. I added a function that catches the ASE version and callsDynamics.run()appropriately depending on the user's version of ASE. Hopefully, this addition should ease the transition from v. <3.22.0 to >=3.23.0. I also added a test that checks that dynamics run correctly (to produce the output trajectory) and within a reasonable amount of time (i.e., does not run for the now-default 100 million steps in the ASE calculator and instead runs for the 40 steps that are requested).