UT theoretical chemistry code forum

Hi all,

I found 2 bugs in KDB and found a fix.

In kdb.py , on line 78:

#if ibox == None: #old check, raises ValueError on ndarrays
if type(ibox) != numpy.ndarray and type(ibox) != list and type(ibox) != tuple: # my fix
ibox = numpy.linalg.inv(box)
vdir = numpy.dot(r, ibox)

In local_db.py ...

Hi Graeme,
The following examples fail for me on revision 2366:
examples/neb-al
Reason-> option "nudged_elastic_band" should be one of: finite_difference, parallel_replica, unbiased_parallel_replica, escape_rate, saddle_search, minimization, process_search, basin_hopping, akmc, hessian ...

It compiles fine now!

Are there automated tests that I can run to confirm that everything is working?

Thanks,
-Mike

Hi all,
I'm trying out eOn for the first time. I'm using the latest revision number (2365). When I try to compile the client, I get the following error:

make[1]: Entering directory '/home/mjwaters/software/eon/client/potentials/IMD'
g++ -Wall -Wno-unused-local-typedefs -Wno-unused-function ...