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Update headers, fix style for some py files
2015-07-28
Alexey Shvetsov
Update headers, fix style for some py files
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
>
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2015-07-28
Alexey Shvetsov
Uncrustify files
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2015-07-28
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-28
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-27
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-27
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-26
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-24
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-24
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-19
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-18
Alexey Shvetsov
Adapt changes from 7a6907d to py interface
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2015-07-18
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-17
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-16
Alexey Shvetsov
Fix build failure in view/filter.cpp
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2015-07-15
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-10
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-04
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-06-26
Alexey Shvetsov
Fix recent compilation issue in pullcode
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2015-06-19
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-06-16
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-06-05
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-06-03
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-05-27
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-05-16
Alexey Shvetsov
Make bond-atomtypes case sensitive
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2015-05-15
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-05-12
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-04-28
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-04-28
Alexey Shvetsov
Merge branch 'pygromacs' of git+ssh://biod.pnpi.spb...
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2015-04-23
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-03-05
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-26
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-19
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-09
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-04
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-03
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-02-03
Alexey Shvetsov
NPY_INT should be used instead of NPY_LONG
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2015-01-27
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-01-08
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2014-12-22
Alexey Shvetsov
Adjust gitattributes
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-12-22
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2014-12-06
Alexey Shvetsov
dos2unix for FindNumPy
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-12-06
Alexey Shvetsov
Update build system to properly play with numpy
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-10-14
Alexey Shvetsov
Fix compilation of python bindings
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-10-13
Alexey Shvetsov
Drop accidently added file
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-10-13
Alexey Shvetsov
Add python api to gromacs build
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-04-17
Alexey Shvetsov
Move sfactor.[hc] to gmxana
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2014-02-26
Alexey Shvetsov
Fix -Wmaybe-uninitialized warnings in some files
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-11-30
Alexey Shvetsov
Fix -Wstrict-overflow in domdec.c
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-10-30
Alexey Shvetsov
gromacs cpp: clean up -Wunused-parameter warnings
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2013-10-30
Alexey Shvetsov
nbnxn_kernels: Clean up -Wunused-parameter warnings
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-10-29
Alexey Shvetsov
mdlib: Clean up -Wunused-parameter warnings
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2013-09-26
Alexey Shvetsov
g_tune_pme: Clean up -Wunused-parameter warnings
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-09-26
Alexey Shvetsov
programs: clean up -Wunused-parameter warnings
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-25
Alexey Shvetsov
nb_kernel_sparc64_hpc_ace_double: clean up -Wunused...
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_double: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-25
Alexey Shvetsov
nb_kernel_sse2_double: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_double: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_double: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-25
Alexey Shvetsov
nb_kernel_sse2_single: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
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2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_single: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_single: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_single: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
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2013-07-25
Alexey Shvetsov
nonbonded and nb_kernel_c: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-25
Alexey Shvetsov
mdlib: clean up -Wunused-parameter warnings
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-18
Alexey Shvetsov
linearalgebra and fft: clean up -Wunused-parameter...
Signed-off-by: Alexey Shvetsov <
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2013-07-18
Alexey Shvetsov
gmxlib: clean up -Wunused-parameter warnings
Signed-off-by: Alexey Shvetsov <
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2013-07-14
Alexey Shvetsov
gmxpreprocess: clean up -Wunused-parameter warnings
Signed-off-by: Alexey Shvetsov <
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2013-07-14
Alexey Shvetsov
gmxana: clean up -Wunused-parameter warnings
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2013-07-11
Alexey Shvetsov
Make uncrustify.sh compatible with more recent env
Signed-off-by: Alexey Shvetsov <
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2012-12-22
Alexey Shvetsov
[tools] g_sans - add trajectory avereging
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2012-12-07
Alexey Shvetsov
[tools] Split off g_saxs from g_rdf
Signed-off-by: Alexey Shvetsov <
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2012-10-18
Alexey Shvetsov
[tools] Allow g_dist to use default index group
Signed-off-by: Alexey Shvetsov <
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2012-10-05
Alexey Shvetsov
[tools] g_sans - add trajectory avereging
Signed-off-by: Alexey Shvetsov <
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2012-05-09
Alexey Shvetsov
[tools] g_sans - add OpenMP based parallelism
Signed-off-by: Alexey Shvetsov <
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2012-04-26
Alexey Shvetsov
[tools] g_sans - splited out fixes and added citation
Signed-off-by: Alexey Shvetsov <
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2012-03-01
Alexey Shvetsov
[tools] Move common functions from gmx_sans.c to nsfactor.c
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2012-01-25
Alexey Shvetsov
g_sans - tool to compute SANS spectra
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2011-11-08
Alexey Shvetsov
mdp options in *.html also uses '-' instead of '_'
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2011-10-20
Alexey Shvetsov
Replace '_' to '-' in mdp options for tutorials
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2011-10-20
Alexey Shvetsov
Replace '_' in all mdp options to '-'
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2011-10-11
Alexey Shvetsov
Add CMakeLists.txt.user to gitignore
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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2011-10-11
Alexey Shvetsov
Updated grompp.mdp for tutor/water
Signed-off-by: Alexey Shvetsov <
alexxy@omrb.pnpi.spb.ru
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