Hi Kim and Wei...,
I still have a number of issues with the NEB and PIMD test cases. The test
directory makefile is completely littered with commented out test cases,
with no annotations as to why they are commented out. In addition there are
tons of old test case directories lying around still full of seemingly
active test case files but ones that are no longer run e.g.:
qmmm2/neb_gb
qmmm2/neb_pureQM_PM3
qmmm2/pimd_gb
qmmm2/pimd_pme
pimd_gb
pimd_helium
pimd_ntp
etc etc....
Could you please clean up the test directory and the Makefile so that it is
obvious what test cases are active. Also as far as I can tell a large number
of older test cases have been commented out but not replaced with new test
cases such that the tests are no longer all inclusive - this is extremely
dangerous and makes continued development of the sander code very difficult.
For example - there no longer seems to be any QMMM PIMD test cases. There
are no active NEB test cases with or without QMMM. There do not appear to be
any tests of pimd with GB
Etc. Etc...
Could one of you please take a look at all the test cases and delete / clean
things up and make sure the test cases are inclusive.
I am currently checking that the new NEB implementation gets the correct
results but I don't want to have to repeat this everytime someone makes a
change to the code and I don't want to go through and start deleting /
cleaning up the test directory myself / adding new potentially duplicated
test cases without you going through and auditing it first of all.
All the best
Ross
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|\oss Walker
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| San Diego Supercomputer Center |
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Received on Sun Apr 29 2007 - 06:07:44 PDT
