Parameterization: Could not find binary [g09_wrapper] in PATH

[j3mdamas]

I am using the unpackaged HTMD version with the _readXYZ hotfix (using PYTHONPATH).

Running: parameterize --resume param_at

gives me:

 === Parameterise 2016 ===

      (c) Acellera 
2016-05-25 12:28:25,385 - parameterize - INFO - Resuming job [param_at]
2016-05-25 12:28:25,389 - parameterize - INFO - Could not find binary [g09_wrapper] in PATH 

 Failed to run parameterisation : Prerequisite test failed Could not find binary [g09_wrapper] in PATH 

[giadefa]

because you don't have gaussian. Use Psi4

On 25 May 2016 at 12:35, João M. Damas notifications@github.com wrote:

I am using the unpackaged HTMD version with the _readXYZ hotfix (using
PYTHONPATH).

Running: parameterize --resume param_at

gives me:

=== Parameterise 2016 ===

  (c) Acellera

2016-05-25 12:28:25,385 - parameterize - INFO - Resuming job [param_at]
2016-05-25 12:28:25,389 - parameterize - INFO - Could not find binary [g09_wrapper] in PATH

Failed to run parameterisation : Prerequisite test failed Could not find binary [g09_wrapper] in PATH

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#41

http://www.acellera.com

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https://www.acellera.com/md-simulation-blog-news/
http://is.gd/1eXkbS

[j3mdamas]

Matt says the g09_wrapper is for both

On Wed, May 25, 2016 at 12:45 PM, giadefa notifications@github.com wrote:

because you don't have gaussian. Use Psi4

On 25 May 2016 at 12:35, João M. Damas notifications@github.com wrote:

I am using the unpackaged HTMD version with the _readXYZ hotfix (using
PYTHONPATH).

Running: parameterize --resume param_at

gives me:

=== Parameterise 2016 ===

(c) Acellera
2016-05-25 12:28:25,385 - parameterize - INFO - Resuming job [param_at]
2016-05-25 12:28:25,389 - parameterize - INFO - Could not find binary
[g09_wrapper] in PATH

Failed to run parameterisation : Prerequisite test failed Could not find
binary [g09_wrapper] in PATH

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#41

http://www.acellera.com

https://twitter.com/acellera
https://www.youtube.com/user/acelleracom
<
https://www.linkedin.com/company/2133167?trk=tyah&trkInfo=clickedVertical%3Acompany%2CclickedEntityId%3A2133167%2Cidx%3A2-1-2%2CtarId%3A1448018583204%2Ctas%3Aacellera

https://www.acellera.com/md-simulation-blog-news/
http://is.gd/1eXkbS

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#41 (comment)

[mj-harvey]

this is a bug only when running unpackaged.

[j3mdamas]

bah. really weird. one point for creating a conda dev package like the
pyemma guys do.

On Wed, May 25, 2016 at 4:14 PM, M J Harvey notifications@github.com
wrote:

this is a bug only when running unpackaged.

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#41 (comment)

[mj-harvey]

Do a "make CC=g++" in htmd/C/parameterize . that will build the C code and put the scripts in place.

[j3mdamas]

I'll close it

[j3mdamas]

Thanks Matt!

On Wed, May 25, 2016 at 4:26 PM, M J Harvey notifications@github.com
wrote:

Do a "make CC=g++" in htmd/C/parameterize . that will build the C code and
put the scripts in place.

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#41 (comment)