[gpaw-users] TypeError after upgrade to GPAW 1.0.0

[Stankus, Brian]

Hi Morten -- Of course, sorry! I attach it here. Thanks again for your help!

On Fri, Jun 17, 2016 at 7:40 AM, Morten Niklas Gjerding <mogje at fysik.dtu.dk>
wrote:

> Dear Brian.
>
> Thank you. Can I get you to send me the output file including the error
> message as well (apologize - should have asked for this in the first mail)
> . Seems like the script is running fine on my computer using GPAW 1.0.0, so
> maybe the problem is elsewhere.
>
> // Morten
> ------------------------------
> *From:* Stankus, Brian [brian_stankus at brown.edu]
> *Sent:* Thursday, June 16, 2016 6:26 PM
> *To:* Morten Niklas Gjerding
> *Cc:* gpaw-users at listserv.fysik.dtu.dk
> *Subject:* Re: [gpaw-users] TypeError after upgrade to GPAW 1.0.0
>
> Thank you! Yes, I attach the little test script I was using.
>
> Best,
> Brian
>
> On Thu, Jun 16, 2016 at 11:41 AM, Morten Niklas Gjerding <
> mogje at fysik.dtu.dk> wrote:
>
>> 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
>>
>>
>
>
> --
> Brian Stankus
> Department of Chemistry
> Brown University
> Providence, RI 02912
> Phone: 401-863-3206
>
>


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