- Jun 08, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Jun 07, 2015
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
[makedoc]
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- Jun 04, 2015
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Giovanni Bussi authored
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- Jun 03, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
This fixes an issue on periodicity of values. Now all the values are brought within their periodic boundaries.
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Giovanni Bussi authored
I do it since an error in the last digit was making the *next* commit fail. I first change the regtest to make it clear that it is not changing
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Giovanni Bussi authored
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Giovanni Bussi authored
travis is very picky and does not understand "allow_failure" if there is a wrong number of spaces
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Giovanni Bussi authored
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Giovanni Bussi authored
cppcheck is installed from its github when needed Notice that the travis test doing cppcheck also does a normal g++ check. I did to avoid too many if's in the travis script, but should be fixed perhaps so that the last travis test only does cppcheck I set this test as "allowed_failures", so that is just gives a warning now
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Giovanni Bussi authored
I invoke cppcheck from an external script that makes the reporting better. In particular, I show "fatal" errors at the end, where "fatal" means all reported issues with the exclusion of "style" issues and issues in molfile sourcecode.
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- May 26, 2015
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Giovanni Bussi authored
Before this fix, the PLUMED_KERNEL env var was erroneously not containing the LIBSUFFIX value. This fix is relevant only if one use at the same time PLUMED_LIBSUFFIX *and* loads the module file, which is unlikely.
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Giovanni Bussi authored
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Giovanni Bussi authored
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- May 20, 2015
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Carlo Camilloni authored
gromacs-5.1.0 beta patch
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- May 19, 2015
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Giovanni Bussi authored
[makedoc]
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- May 18, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
This reverts commit b148b715.
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Giovanni Bussi authored
This should go with a94b94b2
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Giovanni Bussi authored
[makedoc]
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Giovanni Bussi authored
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- May 17, 2015
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Giovanni Bussi authored
It seems the lapack routine I took from gromacs are not threadsafe. Indeed, routines slasq5 and dlasq5 contained static variables. I removed all of them and everything seems to still work correctly. This seems to solve the problem that @gtribello found in his no-buffer branch.
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- May 14, 2015
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Carlo Camilloni authored
an INCLUDE, i cannot figure out if there was a reason for that
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- May 05, 2015
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Giovanni Bussi authored
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- May 04, 2015
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Giovanni Bussi authored
Now all png needed for the manual are copied to html dir [makedoc]
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Giovanni Bussi authored
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Giovanni Bussi authored
I put no box info in the first frame so as to check this: f4ca4c5d.
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- Apr 29, 2015
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Giovanni Bussi authored
There was an extra copy of the box in ActionAtomistic, namely ActionAtomistic::box and ActionAtomistic::pbc. This means that one should take care of both copies when changing it, which is error prone. I eliminated ActionAtomistic::box
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- Apr 27, 2015
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Giovanni Bussi authored
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Giovanni Bussi authored
ActionWithVirtualAtoms should clean up the force on the virtual atom when applied. Otherwise, actions computing the force on the center of mass (such as FIT_TO_TEMPLATE) could compute it wrongly when virtual atoms are defined. I also modified a regtest so that it checks what happen when using COM after FIT_TO_TEMPLATE
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- Apr 24, 2015
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Carlo Camilloni authored
[makedoc]
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Carlo Camilloni authored
- updated patch to include api version - updated patch to inclide virial fix - updated patch to gromacs 4.5.7
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Apr 23, 2015
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Giovanni Bussi authored
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Carlo Camilloni authored
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Carlo Camilloni authored
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