Commit ccc9367d authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #442 from akohlmey/small-updates-and-bugfixes 

collected small updates and bugfixes
parents 4c4a3fe5 84ea8a79

doc/src/kspace_modify.txt

+4 −3
Original line number Diff line number Diff line
@@ -290,9 +290,10 @@ to be specified using the {gewald/disp}, {mesh/disp}, 
{force/disp/real} or {force/disp/kspace} keywords, or

the code will stop with an error message. When this option is set to

{yes}, the error message will not appear and the simulation will start.

For a typical application, using the automatic parameter generation will provide

simulations that are either inaccurate or slow. Using this option is thus not

recommended. For guidelines on how to obtain good parameters, see the "How-To"_Section_howto.html#howto_23 discussion.

For a typical application, using the automatic parameter generation

will provide simulations that are either inaccurate or slow. Using this

option is thus not recommended. For guidelines on how to obtain good

parameters, see the "How-To"_Section_howto.html#howto_24 discussion.



[Restrictions:] none

src/ASPHERE/compute_temp_asphere.cpp

+5 −0
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@@ -73,6 +73,11 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) : 
    } else error->all(FLERR,"Illegal compute temp/asphere command");

  }



  // when computing only the rotational temperature,

  // do not remove DOFs for translation as set by default



  if (mode == ROTATE) extra_dof = 0;



  vector = new double[6];



}

src/COMPRESS/Install.sh

+1 −1
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@@ -29,7 +29,7 @@ action () { 
# all package files with no dependencies



for file in *.cpp *.h; do

  action $file

  test -f ${file} && action $file

done



# edit 2 Makefile.package files to include/exclude package info

src/Install.sh

+1 −1
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@@ -33,5 +33,5 @@ action () { 
# all package files with no dependencies



for file in *.cpp *.h; do

  action $file

  test -f ${file} && action $file

done

src/KIM/Install.sh

+1 −1
Original line number Diff line number Diff line
@@ -29,7 +29,7 @@ action () { 
# all package files with no dependencies



for file in *.cpp *.h; do

  action $file

  test -f ${file} && action $file

done



# edit 2 Makefile.package files to include/exclude package info

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