Hi
Yeah, technically if you can import pytraj and can play with it, it's still fine.
I am surprised that pytraj raises that runtime error (and honestly that version checking is not reliable since it is not able to predict future cpptraj).
Since you want to play with it and we are going back release ambertools 17 soon, I would suggest to install newer pytraj.
http://amber-md.github.io/pytraj/latest/installation.html
Ps: using ipython or jupyter notebook would be super nice to play with python code.
Especially you can visualize the structure via nglview (shameless ad: https://github.com/arose/nglview)
Let us know if you need further info/help.
Cheers
Hai
Hai Nguyen
> On Mar 21, 2017, at 6:05 PM, Samuel Bowerman <sbowerma.hawk.iit.edu> wrote:
>
> Oh, I see.
>
> Well, if I inspect my installation, Version.h says that the internal
> version is v4.3.0, so it should still be functional, yes?
>
> Take care,
> Samuel Bowerman
> Ph.D. Candidate
> Department of Physics
> Illinois Institute of Technology
>
>> On Tue, Mar 21, 2017 at 4:59 PM, Hai Nguyen <nhai.qn.gmail.com> wrote:
>>
>> On Tue, Mar 21, 2017 at 5:20 PM, Samuel Bowerman <sbowerma.hawk.iit.edu>
>> wrote:
>>
>>> Hello Amber community,
>>>
>>> I have put together a little python script to play with the "pytraj"
>> module
>>> for pipelining some data processing. However, if I try to import the
>>> pytraj module, then I am met with the following error:
>>>
>>>
>>
>>
>>> RuntimeError("need to have cpptraj version >= v4.2.7")
>>>
>>> I don't really know why I'm getting this error because calling "cpptraj
>>> --version" shows that v16.6 is the default cpptraj in my path.
>>
>>
>> yeah, that error message is quite misleading. pytraj is checking cpptraj's
>> internal version. (since cpptraj's API changed rapidly in the past).
>> https://github.com/Amber-MD/cpptraj/blob/master/src/Version.h
>>
>> Hai
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Received on Tue Mar 21 2017 - 16:00:03 PDT
