Updates to calculators forced by changes in ASE
This issue will only become relevant once ASE has its next release, i.e., >3.22.1.
Changes in the way ASE handles calculators imply that the GPUNEP
calculator needs updating in order to continue functioning as before.
There is now a config.ini
file, which by default resides in ~/.config/ase/
(as of recently the file was named ase.conf
, so one needs to use a reasonably recent ase version).
For calculators that are non-native to ase, this file must now contain a block with the name (label
) of the calculator followed by specific fields.
For example
[gpunep]
binary = gpumd
The binary needs to be available in the directory that GPUNEP
is run in (at least when using run_custom_md
).
Todos
- investigate issue
- Is it possible to provide a full path in the configuration file?
- Can we make the behavior stable? (when providing user defined directories, when using temporary directories, when using calculator for one-shot calculations)
- check whether the changes affect
CPUNEP
as well - update code and documentation including instructions on how to set up configuration file
- the example in the docstring of
run_custom_md
includes theneighbor
keyword, which has been removed from GPUMD a while ago
Edited by Paul Erhart