- Oct 08, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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carlocamilloni authored
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carlocamilloni authored
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Giovanni Bussi authored
This could solve a problem arising when a specific c++ library is passed in CXXFLAGS.
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Giovanni Bussi authored
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Giovanni Bussi authored
LDFLAGS were overwritten by mistake by CFLAGS when doing coverage
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- Oct 05, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Oct 04, 2018
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carlocamilloni authored
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carlocamilloni authored
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- Oct 03, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Oct 02, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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carlocamilloni authored
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Michael King authored
* Added Cosinus SwitchingFunction * fixed astyle * regtest cosinus switching function
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- Oct 01, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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carlocamilloni authored
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Giovanni Bussi authored
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SilvioPipolo authored
* PIV metric coupled with PathCV and added input example for doxygen. * Line CRYST1 of a PDB file is read and box vectors, axis and angles are computed. Functions are added to get box parameters. * Added function getClosePairAtomNumber to get pairs in AtomNumber format for piv construction. * Added function set_r0 to set the R_0 value from piv class once the scaling factor has been defined. * piv module added * Added piv module regtests on distance and derivatives/virial * PIV.cpp Astyled * Files astyled using plumed astyle * solved Travis warnings on non-initialized member variables * Solved the R_0 issue without adding any new function in SwitchingFunction.cpp, but by substituting its value in the string read as in PIV.cpp. * Fixed format in reading box parmaters (CRYST1) in pdb.cpp * Changed the construction of the box vectors from length and angle parameters in pdb.cpp * fixed update_piv * Better timing part2 * Fixed problems in Makefiles for regtests * Fixed details from a resolved conflict * Added Makefile for regtests * Deleted tmp directories in regtests * Revert "Deleted tmp directories in regtests" This reverts commit 1fd981329f510c4a6384586a2e4a8eea9dc63353. * Revert "Added Makefile for regtests" This reverts commit 552cb527d4bfbca5e061a158ee7a9863c5cecd33. * Reverted commit and Makefile added * using the "serial" path for distance tests. This fixes the MPI errors in regtests * Fixed problems in regtests with debug flags for compiler * PIV.cpp astyled
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