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alexxy/gromacs.git
2012-07-24
Roland Schulz
Fix installation rules for man pages: don't install...
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2012-07-24
Roland Schulz
Add default root folder to cpack archives
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2012-07-24
Mark Abraham
Clean up of environment variables
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2012-07-16
Christoph Junghans
Merge "Removed commas from gmx_hbond OpenMP constructs...
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2012-07-16
Christoph Junghans
Merge "Enforced rotation: PBC/restart fix" into release-4-6
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2012-07-15
Roland Schulz
Take first description if programs.txt has more than...
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2012-07-15
David van der...
Merge "Autogenerate gromacs.7 from programs.txt" into...
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2012-07-15
Roland Schulz
Adding missing entries in programs.txt
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2012-07-15
Teemu Murtola
Removed commas from gmx_hbond OpenMP constructs.
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2012-07-13
Roland Schulz
Merge release-4.5-patches into HEAD
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2012-07-10
Roland Schulz
Adding missing entries in programs.txt
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2012-07-10
Roland Schulz
Use relative rpath to support relocatable binary packages
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2012-07-10
Roland Schulz
Allow usage of relative install paths
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2012-07-09
Christoph Junghans
Merge "Fixed bug in sfactor.c that makes g_rdf -sq...
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2012-07-09
Jochen Hub
Fixed bug in sfactor.c that makes g_rdf -sq give wrong...
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2012-07-09
Teemu Murtola
Fix memory error with complex boolean selections.
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2012-07-07
Roland Schulz
Autogenerate gromacs.7 from programs.txt
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2012-07-06
Carsten Kutzner
Enforced rotation: PBC/restart fix
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2012-07-06
Erik Marklund
Bugfix for the segfault that occurs with g_hbond -hbm...
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2012-07-06
Roland Schulz
Don't prevent GMX_PREFER_STATIC_LIBS with BUILD_SHARED_LIBS
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2012-07-05
Roland Schulz
Build man-pages instead of distributing them in the...
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2012-07-05
Christoph Junghans
Merge "Don't rerun checks and be quiet 2nd time cmake...
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2012-07-05
Christoph Junghans
Merge "Allow also FindMPI for cmake<2.8.5" into release-4-6
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2012-07-05
Christoph Junghans
Merge "Finalized and extended Szilard's openMP cleanup...
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2012-07-05
Roland Schulz
Don't rerun checks and be quiet 2nd time cmake is run
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2012-07-04
Erik Marklund
Finalized and extended Szilard's openMP cleanup of...
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2012-07-04
Roland Schulz
Merge "Add FindGROMACS.cmake to template's CMakeLists...
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2012-07-04
Roland Schulz
Merge "Fixed bug in free energy calculation for Morse...
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2012-07-04
Berk Hess
set default for rcoulomb, rvdw and rlist to -1
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2012-07-03
Elton Carvalho
Fixed L-BFGS trajectory output.
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2012-07-03
Szilárd Páll
Merge "Minor formatting and consistency changes to...
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2012-07-02
Christoph Junghans
Do not print disabled pressures and virials
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2012-06-30
David van der...
Fixed bug in free energy calculation for Morse potentials
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2012-06-29
Christoph Junghans
Add FindGROMACS.cmake to template's CMakeLists.txt
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2012-06-29
Michael Shirts
Minor formatting and consistency changes to txtdump.c
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2012-06-29
Michael Shirts
Corrected checkpoint version issues with free energy...
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2012-06-29
Sebastian Fritsch
Merge "Fixed adress kernel for double precision" into...
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2012-06-28
Christoph Junghans
Fixed adress kernel for double precision
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2012-06-28
Roland Schulz
Allow also FindMPI for cmake<2.8.5
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2012-06-28
Christoph Junghans
Merge "Fix MPI build for MPI library without mpi wrappe...
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2012-06-28
Roland Schulz
Fix MPI build for MPI library without mpi wrapper
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2012-06-27
Szilard Pall
fixes typo gmx_omp introduced by 697bcdc
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2012-06-26
Roland Schulz
Fix that rerunning cmake gives the same result as 1st run
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2012-06-26
Roland Schulz
Merge "Fix gmx_fatal for serial compilation" into relea...
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2012-06-25
Szilard Pall
introduce gmx_omp wrapper for the OpenMP API
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2012-06-25
Berk Hess
fixed segv/hang with EM and foreign lambda values
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2012-06-25
Berk Hess
added check for log fp!=NULL when disabling acceleration
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2012-06-24
Christoph Junghans
Merge "Remove MPI define for FAH" into release-4-6
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2012-06-24
Michael Shirts
Merge "Fix mdp_opt formatting of expanded ensemble...
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2012-06-24
Roland Schulz
Fix mdp_opt formatting of expanded ensemble
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2012-06-24
Roland Schulz
Remove MPI define for FAH
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2012-06-23
Roland Schulz
Fix illegal usage of MPI_Comm_create
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2012-06-22
Christoph Junghans
Merge "Simple patch for openmm_wrapper.cpp" into releas...
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2012-06-21
Erik Lindahl
Fixed gcc inline assembly issue with PIC and older...
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2012-06-21
David van der...
Fixes #961 - Shake reports wrong error
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2012-06-20
Roland Schulz
Fix gmx_fatal for serial compilation
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2012-06-20
Erik Marklund
Correct normalization for HB-contact c-correlation.
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2012-06-19
Mark Abraham
Merge "Fixes #882 - looping bug in trxio.c" into relea...
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2012-06-19
Christoph Junghans
Merge "Quiet linker on BlueGene" into release-4-5-patches
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2012-06-18
Christoph Junghans
Merge "Fix g_lie counting last frame twice" into releas...
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2012-06-18
Martin Hoefling
gmx_dyecoupl: check selected groups from user
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2012-06-16
Erik Lindahl
New CPU detection & AVX/SSE code, removed raw assembly...
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2012-06-16
David van der...
Fixes #882 - looping bug in trxio.c
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2012-06-15
Justin Lemkul
Simple patch for openmm_wrapper.cpp
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2012-06-15
Mark Abraham
Quiet linker on BlueGene
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2012-06-15
Erik Marklund
Makes g_hbond -contact work
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2012-06-15
Mark Abraham
Fix g_lie counting last frame twice
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2012-06-15
Christoph Junghans
Merge "Work around failure of endianness testing on...
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2012-06-14
Roland Schulz
Merge "Made mdrun more verbose about PME split" into...
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2012-06-11
Carsten Kutzner
Small fix for g_tune_pme
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2012-06-08
Christoph Junghans
Merge "Added more suggested strategies to error message...
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2012-06-06
Mark Abraham
Work around failure of endianness testing on BlueGene
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2012-06-06
Mark Abraham
Fix endian test functionality
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2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
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2012-06-04
Mark Abraham
Added more suggested strategies to error message
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2012-06-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-06-01
Christoph Junghans
Merge "Use External BLAS/LAPACK by default" into releas...
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2012-06-01
Christoph Junghans
Merge "Replace our fftpack version with Numpy's version...
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2012-06-01
Roland Schulz
Replace our fftpack version with Numpy's version
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2012-05-31
Mark Abraham
Made mdrun more verbose about PME split
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2012-05-30
Teemu Murtola
Fix use after free in g_anaeig projection code.
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2012-05-29
Sander Pronk
Removed dependency on windows.h through commrec.h,...
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2012-05-29
Christoph Junghans
Merge "Revised g_tune_pme" into release-4-6
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2012-05-28
Christoph Junghans
Merge "Continuing to fix threading on Cygwin" into...
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2012-05-27
Roland Schulz
Fix editconf real-bool misusage
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2012-05-27
David van der...
Merge "added explicit sqrtf to the float version of...
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2012-05-27
Roland Schulz
Fix Clang 3.1 warning
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2012-05-26
Mark Abraham
Continuing to fix threading on Cygwin
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2012-05-25
Roland Schulz
Make load_vmd_library static
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2012-05-25
Roland Schulz
Made all vmdio headers private
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2012-05-25
Roland Schulz
Merge "fixed [dd] and [TT] typos in documentation of...
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2012-05-25
David van der...
Merge "grompp now retains the order of bonds converted...
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2012-05-25
Martin Hoefling
fixed [dd] and [TT] typos in documentation of mdrun...
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2012-05-25
Christoph Junghans
Merge "Fix that sigaction mask wasn't zeroed" into...
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2012-05-24
Berk Hess
now mdrun always initializes MPI
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2012-05-24
Teemu Murtola
Merge "Code cleanup to avoid name collisions" into...
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2012-05-23
Carsten Kutzner
Revised g_tune_pme
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2012-05-23
Roland Schulz
Fix that sigaction mask wasn't zeroed
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2012-05-23
Roland Schulz
Code cleanup to avoid name collisions
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2012-05-22
Roland Schulz
Use External BLAS/LAPACK by default
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