unres.git
12 years agoMerge branch 'feature-cmake' into devel
Dawid Jagiela [Fri, 18 May 2012 11:13:14 +0000 (13:13 +0200)]
Merge branch 'feature-cmake' into devel

12 years agoanother ascii art frame fix
Dawid Jagiela [Fri, 18 May 2012 10:41:17 +0000 (12:41 +0200)]
another ascii art frame fix

12 years agofix for gfortran build of source/cluster/unres
Dawid Jagiela [Fri, 18 May 2012 10:08:31 +0000 (12:08 +0200)]
fix for gfortran build of source/cluster/unres

12 years agofixed typo
Dawid Jagiela [Wed, 16 May 2012 18:44:21 +0000 (20:44 +0200)]
fixed typo

12 years agoadded CMake files to build cluster/wham/src-M
Dawid Jagiela [Wed, 16 May 2012 18:33:49 +0000 (20:33 +0200)]
added CMake files to build cluster/wham/src-M

12 years agoadded missig wham/src-M source files to cmake build
Dawid Jagiela [Tue, 15 May 2012 20:26:02 +0000 (22:26 +0200)]
added missig wham/src-M source files to cmake build

12 years agoAdded CMake files for building source/wham/src-M
Dawid Jagiela [Tue, 15 May 2012 13:17:01 +0000 (15:17 +0200)]
Added CMake files for building source/wham/src-M

12 years agoascii frames closed: unres/src_MD-M/energy_p_new_barrier.F
Dawid Jagiela [Mon, 14 May 2012 23:32:50 +0000 (01:32 +0200)]
ascii frames closed:   unres/src_MD-M/energy_p_new_barrier.F
ascii frames closed:   wham/src/energy_p_new.F

12 years ago1) ASCII art frame fix in unres/src_MD-M/energy_p_new_barrier.F
Dawid Jagiela [Mon, 14 May 2012 23:02:20 +0000 (01:02 +0200)]
1) ASCII art frame fix in unres/src_MD-M/energy_p_new_barrier.F
2) added gfortran build flags for wham/src

12 years agoadded cmake files to build source/wham/src under ifort
Dawid Jagiela [Mon, 14 May 2012 22:33:29 +0000 (00:33 +0200)]
added cmake files to build source/wham/src under ifort

12 years agofixed more typos
Dawid Jagiela [Mon, 14 May 2012 15:02:00 +0000 (17:02 +0200)]
fixed more typos

12 years agofixed typo
Dawid Jagiela [Mon, 14 May 2012 13:53:46 +0000 (15:53 +0200)]
fixed typo

12 years agoprng_32.F/prng.f fix for intel compiler
Dawid Jagiela [Mon, 14 May 2012 13:44:55 +0000 (15:44 +0200)]
prng_32.F/prng.f fix for intel compiler

12 years ago1) moved xdrf library to source/lib/xdrf - CMake files link this location when requir...
Dawid Jagiela [Mon, 14 May 2012 13:16:23 +0000 (15:16 +0200)]
1) moved xdrf library to source/lib/xdrf - CMake files link this location when required by build binaries (Makefiles dont!)
2) added cmake files for building source/xdrfpdb/src and  source/xdrfpdb/src-M

12 years agolinking pthreads for unres/src_MIN
Dawid Jagiela [Sun, 13 May 2012 15:02:51 +0000 (17:02 +0200)]
linking pthreads for unres/src_MIN

12 years agomodified: energy_p_new_barrier.F - closed ascii art frames
Dawid Jagiela [Sat, 12 May 2012 21:31:00 +0000 (23:31 +0200)]
modified:   energy_p_new_barrier.F - closed ascii art frames
modified:   ../src_MD-M/together.F - changed imax to overcome aretmitic overflow bug in gfortran

12 years agoAdditional MPI libraries search path added
Dawid Jagiela [Sat, 12 May 2012 21:10:42 +0000 (23:10 +0200)]
Additional MPI libraries search path added

12 years agofix of production code that requires MPI
Dawid Jagiela [Sat, 12 May 2012 13:11:10 +0000 (15:11 +0200)]
fix of production code that requires MPI

12 years agoadded/modified CMake files for all subdirs in source/unres + junkfiles cleanup
Dawid Jagiela [Fri, 11 May 2012 21:52:22 +0000 (23:52 +0200)]
added/modified CMake files for all subdirs in source/unres + junkfiles cleanup

12 years agoadded piasek cluster specific compile conditioning in main cmake file
Dawid Jagiela [Thu, 10 May 2012 21:47:23 +0000 (23:47 +0200)]
added piasek cluster specific compile conditioning in main cmake file

12 years agoclosing asci-art frames in energy_p_new_barrier.F files removed some warnings in...
Dawid Jagiela [Thu, 10 May 2012 21:09:48 +0000 (23:09 +0200)]
closing asci-art frames in energy_p_new_barrier.F files removed some warnings in gfortran

12 years agofixes for unres/src_MIN build in ifort
Dawid Jagiela [Thu, 10 May 2012 20:21:12 +0000 (22:21 +0200)]
fixes for unres/src_MIN build in ifort

12 years ago- added UNRES Multichain examples
Dawid Jagiela [Thu, 10 May 2012 14:09:59 +0000 (16:09 +0200)]
- added UNRES Multichain examples
- CMake for src_MIN
- junkfiles cleanup

12 years agoadded 32/64-bit architecture detection
Dawid Jagiela [Thu, 10 May 2012 11:45:30 +0000 (13:45 +0200)]
added 32/64-bit architecture detection

12 years agodeleted: source/unres/src_MD-M/xdrf_em64/libxdrf.m4~
Dawid Jagiela [Thu, 10 May 2012 10:02:22 +0000 (12:02 +0200)]
deleted:    source/unres/src_MD-M/xdrf_em64/libxdrf.m4~

12 years agosrc_MD-M CMake build files + junkfiles cleanup
Dawid Jagiela [Wed, 9 May 2012 21:20:38 +0000 (23:20 +0200)]
src_MD-M CMake build files + junkfiles cleanup

12 years agocompilation of DFA/CSA code
Cezary Czaplewski [Wed, 9 May 2012 12:21:21 +0000 (14:21 +0200)]
compilation of DFA/CSA code

12 years agoMerge branch 'devel' of mmka:unres into devel
Cezary Czaplewski [Wed, 9 May 2012 12:05:03 +0000 (14:05 +0200)]
Merge branch 'devel' of mmka:unres into devel

12 years agoDFA is switched off by default
Cezary Czaplewski [Wed, 9 May 2012 12:02:13 +0000 (14:02 +0200)]
DFA is switched off by default

12 years agodeleted: CTestConfig.cmake
Dawid Jagiela [Tue, 8 May 2012 14:14:27 +0000 (16:14 +0200)]
deleted:    CTestConfig.cmake

12 years agofixed test_single_ala.sh to run binary from current build dir
Dawid Jagiela [Tue, 8 May 2012 13:24:07 +0000 (15:24 +0200)]
fixed test_single_ala.sh to run binary from current build dir

12 years agofixed "rm tmptmp" of notexisting file in compinfo.c
Dawid Jagiela [Tue, 8 May 2012 13:20:18 +0000 (15:20 +0200)]
fixed "rm tmptmp" of notexisting file in compinfo.c

12 years agofixed drop side on CTestConfig.cmake
Dawid Jagiela [Tue, 8 May 2012 13:08:21 +0000 (15:08 +0200)]
fixed drop side on CTestConfig.cmake

12 years agogfortran 4.5.2 (f95) compile definitions fix
Dawid Jagiela [Tue, 8 May 2012 11:53:44 +0000 (13:53 +0200)]
gfortran 4.5.2 (f95) compile definitions fix

12 years agonew gfortran fix
Dawid Jagiela [Mon, 7 May 2012 13:41:42 +0000 (15:41 +0200)]
new gfortran fix

12 years agofixed ctest/cmake files for src_MD build
Dawid Jagiela [Mon, 7 May 2012 12:47:56 +0000 (14:47 +0200)]
fixed ctest/cmake files for src_MD build

12 years agoAdded test MPI preprocessor compile definitions
Dawid Jagiela [Mon, 23 Apr 2012 11:41:40 +0000 (13:41 +0200)]
Added test MPI preprocessor compile definitions

12 years agoRevert "Revert "CMake file for xdrf library""
Dawid Jagiela [Thu, 19 Apr 2012 22:54:26 +0000 (00:54 +0200)]
Revert "Revert "CMake file for xdrf library""

This reverts commit 4dd6545a13d055f8b951dd893270dc722212dd60.

12 years agoRevert "CMake file for xdrf library"
Dawid Jagiela [Thu, 19 Apr 2012 22:52:59 +0000 (00:52 +0200)]
Revert "CMake file for xdrf library"

This reverts commit 154f05b81b221aecfb80de0cc515c23b65909c85.

12 years agoCMake file for xdrf library
Dawid Jagiela [Thu, 19 Apr 2012 22:49:41 +0000 (00:49 +0200)]
CMake file for xdrf library

12 years agoCMake project files added
Dawid Jagiela [Thu, 19 Apr 2012 14:25:10 +0000 (16:25 +0200)]
CMake project files added

12 years agominimization in csa code is working now correctly
Cezary Czaplewski [Wed, 11 Apr 2012 20:46:25 +0000 (22:46 +0200)]
minimization in csa code is working now correctly

12 years agotag updated to v.3.1
Cezary Czaplewski [Wed, 4 Apr 2012 09:10:17 +0000 (11:10 +0200)]
tag updated to v.3.1

12 years agoupdated Changelog v.3.1
Dawid Jagieła [Tue, 3 Apr 2012 13:58:42 +0000 (15:58 +0200)]
updated Changelog

12 years agoAdded Changelog
Dawid Jagieła [Tue, 3 Apr 2012 13:47:19 +0000 (15:47 +0200)]
Added Changelog

12 years agoNew files added
Adam Liwo [Mon, 2 Apr 2012 12:31:28 +0000 (08:31 -0400)]
New files added

12 years agoMakefiles for specific compilers and force fields created
Adam Liwo [Mon, 2 Apr 2012 12:29:33 +0000 (08:29 -0400)]
Makefiles for specific compilers and force fields created

12 years agoAdded example files (1L2Y)
Adam Liwo [Thu, 29 Mar 2012 13:20:38 +0000 (09:20 -0400)]
Added example files (1L2Y)

12 years agoExample input files for 1L2Y added
Adam Liwo [Thu, 29 Mar 2012 13:15:50 +0000 (09:15 -0400)]
Example input files for 1L2Y added

12 years agoUnnecessary object files removed
Adam Liwo [Thu, 29 Mar 2012 13:01:13 +0000 (09:01 -0400)]
Unnecessary object files removed

12 years agoMakefile_single_gfortran_oldparm corrected to include new directory structure
Adam Liwo [Thu, 29 Mar 2012 12:50:23 +0000 (08:50 -0400)]
Makefile_single_gfortran_oldparm corrected to include new directory structure

12 years agopath for executable corrected
Cezary Czaplewski [Wed, 28 Mar 2012 22:33:41 +0000 (00:33 +0200)]
path for executable corrected

12 years agocompilation of new CSA version
Cezary Czaplewski [Wed, 28 Mar 2012 22:17:43 +0000 (00:17 +0200)]
compilation of new CSA version

12 years agonew files for tmscore and reminimization
Cezary Czaplewski [Wed, 28 Mar 2012 21:55:24 +0000 (23:55 +0200)]
new files for tmscore and reminimization

12 years agocleaning - unecessary files deleted
Cezary Czaplewski [Wed, 28 Mar 2012 21:53:42 +0000 (23:53 +0200)]
cleaning - unecessary files deleted
tmscore has been added to CSA as alternative of angular difference
reminimization is working in CSA version

12 years agofinal changes to remove CSA from MD version of the code
Cezary Czaplewski [Wed, 28 Mar 2012 21:39:50 +0000 (23:39 +0200)]
final changes to remove CSA from MD version of the code
new executable

12 years agoremoval of CSA from MD version of code
Cezary Czaplewski [Wed, 28 Mar 2012 21:36:06 +0000 (23:36 +0200)]
removal of CSA from MD version of code
backup *~ files deleted
other minor changes in the code

12 years agoold unecessary files are deleted
Cezary Czaplewski [Wed, 28 Mar 2012 21:06:45 +0000 (23:06 +0200)]
old unecessary files are deleted

12 years agoxdrf2pdb-M.F: corrected order of reading
Adam Liwo [Wed, 21 Mar 2012 13:08:53 +0000 (14:08 +0100)]
xdrf2pdb-M.F: corrected order of reading

12 years agoplik1 deleted by Adam
Adam Liwo [Wed, 21 Mar 2012 13:06:31 +0000 (14:06 +0100)]
plik1 deleted by Adam

12 years agododalem pusty plik
Dawid Jagieła [Wed, 21 Mar 2012 08:41:55 +0000 (09:41 +0100)]
dodalem pusty plik

12 years agoadded source code v.3.0
Dawid Jagieła [Sat, 25 Feb 2012 12:55:23 +0000 (13:55 +0100)]
added source code