fgeorgatos/easybuild-easyconfigs — pull request #12 by boegel (2013-04-24 13:50:22+00:00)
Title: GROMACS tweaks

* move to GROMACS v4.6.1
* include downloading and running of GROMACS regtests
* use `goolfc` toolchain for CUDA-enabled build

Unit tests pass beautifully for both type of builds:

```
== 2013-04-24 06:19:39,329 main.filetools INFO cmd "make check" exited with exitcode 0 and output:
-- Configuring done
-- Generating done
-- Build files have been written to: /home-2/khoste/.local/easybuild/build/GROMACS/4.6.1/goolfc-1.3.12/gromacs-4.6.1
Linking CXX static library libgpu_utils.a
[ 0%] Built target gpu_utils
Linking CXX static library libcuda_tools.a
[ 0%] Built target cuda_tools
Linking CXX shared library libgmx.so
[ 62%] Built target gmx
Linking CXX static library libnbnxn_cuda.a
[ 62%] Built target nbnxn_cuda
Linking CXX shared library libmd.so
[ 74%] Built target md
Linking CXX shared library libgmxana.so
[ 89%] Built target gmxana
Linking CXX executable editconf
[ 89%] Built target editconf
Linking CXX shared library libgmxpreprocess.so
[ 94%] Built target gmxpreprocess
Linking CXX executable grompp
[ 96%] Built target grompp
Linking CXX executable pdb2gmx
[ 97%] Built target pdb2gmx
Linking CXX executable gmxcheck
[ 98%] Built target gmxcheck
Linking CXX executable mdrun
[100%] Built target mdrun
Scanning dependencies of target gmxtests
[100%] Built target gmxtests
Scanning dependencies of target check
Test project /home-2/khoste/.local/easybuild/build/GROMACS/4.6.1/goolfc-1.3.12/gromacs-4.6.1
Start 1: regressiontests/simple
1/5 Test #1: regressiontests/simple ........... Passed 9.05 sec
Start 2: regressiontests/complex
2/5 Test #2: regressiontests/complex .......... Passed 10.77 sec
Start 3: regressiontests/kernel
3/5 Test #3: regressiontests/kernel ........... Passed 75.34 sec
Start 4: regressiontests/freeenergy
4/5 Test #4: regressiontests/freeenergy ....... Passed 8.57 sec
Start 5: regressiontests/pdb2gmx
5/5 Test #5: regressiontests/pdb2gmx .......... Passed 28.58 sec

100% tests passed, 0 tests failed out of 5

Total Test time (real) = 132.91 sec
[100%] Built target check
```