[ghemical-devel] Extending ghemical
Jose R. Valverde
jrvalverde at cnb.csic.es
Tue Feb 17 07:08:17 EST 2009
Hi,
I am trying to perform QMD with ghemical, and in the process I find
myself in need of extras which I can code myself.
My questions are whether there is any documentation of the APIs -so
I can ensure I abide by conventions- and what is the procedure to revert back
any changes to the main branch.
More specifically: control of trajectory replay speed is easy to code.
In my current implementation I check an environment variable (so as not to touch
ghemical user interface or command language). Is this acceptable? Should I read
a preferences file instead? I also need to control the frequency of data savings
for trajectories, which is also trivial to add. Same problem.
Then, I would like to add support for other QM engines. Is there any
documentation on what is exactly needed for this?
Thanks.
j
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