[gpaw-users] TypeError after upgrade to GPAW 1.0.0

[Morten Niklas Gjerding]

Dear Brian.

Can you provide a small test script that I can run to see if I can reproduce the error?

KR. Morten
________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Stankus, Brian via gpaw-users [gpaw-users at listserv.fysik.dtu.dk]
Sent: Thursday, June 16, 2016 5:11 PM
To: gpaw-users at listserv.fysik.dtu.dk
Subject: [gpaw-users] TypeError after upgrade to GPAW 1.0.0

Hi All,

I sent out a call for help a couple of weeks ago, but didn't receive any replies, so I figured I'd give it one more try!

Since my recent upgrade to Version 1.0.0, I've been encountering a fatal error that occurs even when using simple input files that ran successfully with the previous GPAW version. I quote an excerpt from one output below:

  File "/gpfs/data/pweber/share/goddpaw/ase/ase/calculators/neighborlist.py", line 81, in build
TypeError: ufunc 'rint' output (typecode 'd') could not be coerced to provided output parameter (typecode 'l') according to the casting rule ''same_kind''
  File "/gpfs/data/pweber/share/goddpaw/gpaw/gpaw/lcao/overlap.py", line 367, in set_positions
    self.atoms_close.set_positions(spos_ac)
TypeError: ufunc 'rint' output (typecode 'd') could not be coerced to provided output parameter (typecode 'l') according to the casting rule ''same_kind''
GPAW CLEANUP (node 11): <type 'exceptions.TypeError'> occurred.  Calling MPI_Abort!

Can anyone offer any advice?

Thanks for your help,
Brian

--
Brian Stankus
Department of Chemistry
Brown University
Providence, RI 02912
Phone: 401-863-3206

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