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msg-byu / enumlib

Derivative structure enumeration library
MIT License
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Format error for enumerations with more than 5 atomic species #16

Closed wsmorgan closed 8 years ago

wsmorgan commented 8 years ago

When trying to enumerate systems with more than 5 atomic species the code produces the following error upon trying to write the output.

At line 1227 of file derivative_structure_generator.f90 (unit = 14, file = 'struct_enum.out')
Fortran runtime error: Unexpected end of format string
abels: ",i1,"/",i1,"/",i1,"/",i1,"/",i1,
glwhart commented 8 years ago

This just needs a more general solution. Give it a try.

On Thu, Apr 21, 2016 at 2:45 PM, Wiley Morgan notifications@github.com wrote:

When trying to enumerate systems with more than 5 atomic species the code produces the following error upon trying to write the output.

At line 1227 of file derivative_structure_generator.f90 (unit = 14, file = 'struct_enum.out') Fortran runtime error: Unexpected end of format string abels: ",i1,"/",i1,"/",i1,"/",i1,"/",i1,

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Gus Hart http://msg.byu.edu

wsmorgan commented 8 years ago

Error was caused by a hardcoded size of 80 for the output format string. Any enumeration with more than 5 elements exceeds that limit. For now I set the format string variable to be limited to 200 allowing for an additional 110 elements to be included in the enumerations.

Changes will be implemented in merge request #17.