[ase-users] Test Error for fresh installation

[Yunzhe Wang]

Dear ASE-developer,


I just subscribed the mailing list since last email was blocked.


The last email is about installing ASE with an old version of numpy(1.11.0) and scipy (0.15.0). I managed to use virtualenv to upgrade the version of numpy(1.14.2) and scipy(1.0.0) to the lastest ones. However, when I tried the demo python code on the tutorial for H2, the nwchem failed.  The error message and the input is attached. The test result after the installation is below:[cid:0bfeac03-678c-4a7a-b0a1-f3db4b38daac]


Is the failure of H2 calculation due to installation or the tutorial codes? I tried other demo code like the N2Cu.py and it works fine.


Best Regards,

Yunzhe Wang (Phil)

________________________________
From: Yunzhe Wang
Sent: Monday, March 26, 2018 2:33:41 PM
To: ase-users at listserv.fysik.dtu.dk
Subject: Test Error for fresh installation


Dear ASE-developer,


I just installed the ase package. There is an error shown below:


[cid:d57769c0-50f5-400e-8db5-15d1d0124aa2]

I know the versions of python and numpy are a little old. Is that the reason that the package doesn't work? The installation is done on the supercomputer of our school, which I don't have the root permission. Can you recommend some previous version of ase that might work?


Thanks,

Yunzhe Wang
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