I am continuing to have problems trying out the tests on openkim.org. I finally got “kimitems install” to work in the virtual machine after installing another package “pyclj”. It seems to me that the idea of having a virtual machine that installs the entire pipeline *after* downloading the machine may be a good idea, but it requires that the VM is continuously tested, otherwise we use the main point of the VM: that it just works, and that it produces a reproducible environment. Maybe a more “static” VM would be better, although it would need replacement when something major is changed.
Anyway, I am now able to download items with “kimitems install”, but building them does not work:
[email protected]:~ kimitems build
Building all packages\.\.\.
Traceback \(most recent call last\):
File "/home/openkim/openkim\-pipeline/tools/kimitems", line 240, in <module>
File "/home/openkim/openkim\-pipeline/tools/kimitems", line 123, in action\_build
File "/home/openkim/openkim\-pipeline/kimapi\.py", line 47, in make\_all
File "/home/openkim/openkim\-pipeline/kimobjects\.py", line 256, in make
if not version\.Version\(self\.kim\_api\_version\) in version\.Specifier\(\_\_kim\_api\_version\_spec\_\_\):
AttributeError: 'module' object has no attribute 'Specifier'
This looks like an internal error in the pipeline that I will not be able to fix myself. Perhaps a version mismatch between different components.
Anyhow, following Matt’s instructions (thank you again!), I got the ASE calculator installed on my local machine. However, it looks like the standard tests on the KIMitems page require the full pipeline to run. Is there some way to run these tests the same way that the openkim example tests can be run, i.e. just specify which model to use and run the test? I was planning to use these tests to verify my own Asap KIM simulator module for ASE by checking that I get the same results. Maybe it is just easier to make my own tests using both calculators.