diff --git a/regtest/Makefile b/regtest/Makefile index 19d709d9be412b4f9f1b79dfe984a711b8585567..5225aaf43d23743c150cb24b644b5dd66a01cf12 100644 --- a/regtest/Makefile +++ b/regtest/Makefile @@ -1,4 +1,4 @@ -SUBDIRS := basic metainference $(shell ./scripts/find_modules.sh) +SUBDIRS := basic metainference crystallization manyrestraints adjmat SUBDIRSCLEAN := $(addsuffix .clean,$(SUBDIRS)) SUBDIRSVALGRIND := $(addsuffix .valgrind,$(SUBDIRS)) diff --git a/regtest/adjmat/rt-dfg-wcsurf/config b/regtest/adjmat/rt-dfg-wcsurf/config index df8d59a9f3f3ffdeafb288e243040ab9717a7205..328f4e25a1a4ab84095b15f38f3fe4e62b923cd6 100644 --- a/regtest/adjmat/rt-dfg-wcsurf/config +++ b/regtest/adjmat/rt-dfg-wcsurf/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=adjmat # this is to test a different name arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" diff --git a/regtest/adjmat/rt-dfg1/config b/regtest/adjmat/rt-dfg1/config index 52b386435dbab280f41fe1e7ef68b07e55e7579e..a0289fedcf4b097dea16358b0f7fffc9a8dda0f6 100644 --- a/regtest/adjmat/rt-dfg1/config +++ b/regtest/adjmat/rt-dfg1/config @@ -1,4 +1,5 @@ mpiprocs=4 type=driver +plumed_modules=adjmat # this is to test a different name arg="--plumed plumed.dat --ixyz config.xyz" diff --git a/regtest/adjmat/rt-dfg2/config b/regtest/adjmat/rt-dfg2/config index f531340598c502f842cf736c8382b4a0dd4258cc..dc52d7fc7b067c26630a0d3d2a1c5e32802966c4 100644 --- a/regtest/adjmat/rt-dfg2/config +++ b/regtest/adjmat/rt-dfg2/config @@ -1,4 +1,5 @@ mpiprocs=2 type=driver +plumed_modules=adjmat # this is to test a different name arg="--plumed plumed.dat --ixyz traj.xyz --length-units A --box 28.66,28.66,28.66" diff --git a/regtest/adjmat/rt-dfg3/config b/regtest/adjmat/rt-dfg3/config index 9e3e71ba3a108e3ecdf736888480b91519bba00d..a1b1c5a4e8354f7ea5d86b7df8772c56ed7912d0 100644 --- a/regtest/adjmat/rt-dfg3/config +++ b/regtest/adjmat/rt-dfg3/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=adjmat # this is to test a different name arg="--plumed plumed.dat --ixyz config.xyz" diff --git a/regtest/adjmat/rt-hbond/config b/regtest/adjmat/rt-hbond/config index dfacea92117db4b10201495f91641cea3826ab09..091b421e2a9bf51637c21d039ba5e8e8057f2eaf 100644 --- a/regtest/adjmat/rt-hbond/config +++ b/regtest/adjmat/rt-hbond/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=adjmat # this is to test a different name arg="--plumed plumed.dat --ixyz water-box.xyz" diff --git a/regtest/adjmat/rt-sprint/config b/regtest/adjmat/rt-sprint/config index 3edebcebb8e3f5e9a6a8b24e9fdff24c518c5d40..a6cf887f727f684d602a2cdae657cc8e32d412df 100644 --- a/regtest/adjmat/rt-sprint/config +++ b/regtest/adjmat/rt-sprint/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=adjmat # this is to test a different name arg="--plumed plumed.dat --ixyz isomers.xyz" diff --git a/regtest/adjmat/rt-sums/config b/regtest/adjmat/rt-sums/config index ba8b778571e71d71dd136e9098170c96b46493fe..bf541ba061dfa86fc0bed083de3873efdb845f50 100644 --- a/regtest/adjmat/rt-sums/config +++ b/regtest/adjmat/rt-sums/config @@ -1,4 +1,5 @@ type=driver +plumed_modules=adjmat # this is to test a different name arg="--plumed plumed.dat --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../../trajectories/trajectory.xyz" diff --git a/regtest/crystallization/rt-average-vec/config b/regtest/crystallization/rt-average-vec/config index 2048daf60309595eadf1a6dc9d834de4e1e73784..267ae0e853f60e84e84732d18a7ab962db64de8f 100644 --- a/regtest/crystallization/rt-average-vec/config +++ b/regtest/crystallization/rt-average-vec/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz LJ75C_global-minima.xyz" diff --git a/regtest/crystallization/rt-averaged-q6-lowmem/config b/regtest/crystallization/rt-averaged-q6-lowmem/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-averaged-q6-lowmem/config +++ b/regtest/crystallization/rt-averaged-q6-lowmem/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-averaged-q6/config b/regtest/crystallization/rt-averaged-q6/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-averaged-q6/config +++ b/regtest/crystallization/rt-averaged-q6/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-dumpmulti/config b/regtest/crystallization/rt-dumpmulti/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-dumpmulti/config +++ b/regtest/crystallization/rt-dumpmulti/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-grad/config b/regtest/crystallization/rt-grad/config index 277a85b7332061a5b1530d3726f529c77ee5d3d9..99dd9987392e17a4afecec94dccbfaa517c42db6 100644 --- a/regtest/crystallization/rt-grad/config +++ b/regtest/crystallization/rt-grad/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz LJ_VAP.xyz --box 7.73950,7.73950,7.73950 --dump-forces forces --dump-forces-fmt=%8.4f" diff --git a/regtest/crystallization/rt-nbonds-q6-lowmem/config b/regtest/crystallization/rt-nbonds-q6-lowmem/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-nbonds-q6-lowmem/config +++ b/regtest/crystallization/rt-nbonds-q6-lowmem/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-nbonds-q6/config b/regtest/crystallization/rt-nbonds-q6/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-nbonds-q6/config +++ b/regtest/crystallization/rt-nbonds-q6/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-q6-lowmem/config b/regtest/crystallization/rt-q6-lowmem/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-q6-lowmem/config +++ b/regtest/crystallization/rt-q6-lowmem/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-q6-lq6-around/config b/regtest/crystallization/rt-q6-lq6-around/config index 0e7782e7bd9c0aa763935f923d57c3c82a890c75..4c452fd7e8bce6d14dbe1d924a12ebdad333c223 100644 --- a/regtest/crystallization/rt-q6-lq6-around/config +++ b/regtest/crystallization/rt-q6-lq6-around/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--ixyz lq6_test.xyz --box 61.8440,71.5360,150.00000" diff --git a/regtest/crystallization/rt-q6-subset/config b/regtest/crystallization/rt-q6-subset/config index 5a728e15c66e0706504e44ff7ae4b5eb22a08492..03c3ab01164f01bff9c371b4b8f2c4b08e50d4e5 100644 --- a/regtest/crystallization/rt-q6-subset/config +++ b/regtest/crystallization/rt-q6-subset/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num" diff --git a/regtest/crystallization/rt-q6/config b/regtest/crystallization/rt-q6/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-q6/config +++ b/regtest/crystallization/rt-q6/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-simplecubic/config b/regtest/crystallization/rt-simplecubic/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-simplecubic/config +++ b/regtest/crystallization/rt-simplecubic/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-smac/config b/regtest/crystallization/rt-smac/config index f77a800e7ffc799225d0316ee86860f1a56b48b7..c7573debf6d7e057ab7e498e445fb3c8dde49d19 100644 --- a/regtest/crystallization/rt-smac/config +++ b/regtest/crystallization/rt-smac/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz forgareth.xyz --length-units=A --box=70.0,70.0,70.0" diff --git a/regtest/crystallization/rt-splane/config b/regtest/crystallization/rt-splane/config index f77a800e7ffc799225d0316ee86860f1a56b48b7..c7573debf6d7e057ab7e498e445fb3c8dde49d19 100644 --- a/regtest/crystallization/rt-splane/config +++ b/regtest/crystallization/rt-splane/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz forgareth.xyz --length-units=A --box=70.0,70.0,70.0" diff --git a/regtest/crystallization/rt-urea/config b/regtest/crystallization/rt-urea/config index 67334ce385c4d77b45c4b0128543c5f97cf4a076..da8065816b878d4ea4cee78d57cf89686507b119 100644 --- a/regtest/crystallization/rt-urea/config +++ b/regtest/crystallization/rt-urea/config @@ -1,3 +1,4 @@ type=driver +plumed_modules="crystallization adjmat" # this is to test a different name arg="--ixyz traj.xyz --box 26.699,26.717,28.643" diff --git a/regtest/crystallization/rt-volume/config b/regtest/crystallization/rt-volume/config index e07432072a91405171ff68d3c3d22a09fde3346c..066c018563d98475b823f21eb191048876dcb66c 100644 --- a/regtest/crystallization/rt-volume/config +++ b/regtest/crystallization/rt-volume/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz 64.xyz" diff --git a/regtest/crystallization/rt-wcsurface/config b/regtest/crystallization/rt-wcsurface/config index a787aa1408fca801ddb3c45ae3bb9fd232281f41..f8c080c2bd3718afb9811494acb5e7d2819d639d 100644 --- a/regtest/crystallization/rt-wcsurface/config +++ b/regtest/crystallization/rt-wcsurface/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz traj-1frame.xyz" diff --git a/regtest/crystallization/rt-wcsurface2/config b/regtest/crystallization/rt-wcsurface2/config index 377f2104d38c4f35cf053094cd23f93f468913e1..6302a78e15800a8611f9936ffd52aeea9ad25d71 100644 --- a/regtest/crystallization/rt-wcsurface2/config +++ b/regtest/crystallization/rt-wcsurface2/config @@ -1,3 +1,4 @@ type=driver +plumed_modules=crystallization # this is to test a different name arg="--plumed plumed.dat --ixyz traj-3frames.xyz" diff --git a/regtest/manyrestraints/rt53/config b/regtest/manyrestraints/rt53/config index 4804b7f2a86c1dcb06f52d08f8dff331e318192f..6c04bdb5009ec2eda55f9199bd41e4fced101389 100644 --- a/regtest/manyrestraints/rt53/config +++ b/regtest/manyrestraints/rt53/config @@ -1,4 +1,5 @@ type=driver +plumed_modules=manyrestraints # this is to test a different name arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" extra_files="../../trajectories/trajectory.xyz" diff --git a/regtest/scripts/check b/regtest/scripts/check index 68ade2b6b3220e7327878f19c3c533321cc195df..f52018ac2f99433c9072a7241cf61064ead309d0 100755 --- a/regtest/scripts/check +++ b/regtest/scripts/check @@ -20,13 +20,7 @@ echo "+++++++++++++++++++++++++++++++++++++++++++++++++++++" echo "+ Test session ended at $(date)" dirs=$( - for mod in `./scripts/find_modules.sh` ; do - for file in $mod/rt*/Makefile - do - echo ${file%Makefile} - done - done - for file in basic/rt*/Makefile metainference/rt*/Makefile + for file in {basic,metainference,crystallization,manyrestraints,adjmat}/rt*/Makefile do echo ${file%Makefile} done diff --git a/regtest/scripts/find_modules.sh b/regtest/scripts/find_modules.sh deleted file mode 100755 index f77925f2e3b7076b5dd64a8bb0c16f88a3edae6c..0000000000000000000000000000000000000000 --- a/regtest/scripts/find_modules.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash - -for dir in ../src/* -do - if [ -e $dir/module.type ] ; then - if [ "$(cat "$dir/module.type")" == always ] ; then - continue - fi - short="$(echo $dir | sed -e 's/..\/src\///g')" - if ! test -d $short ; then - continue - fi - case "$(cat "$dir/module.type")" in - (default-on) test -f $dir.off || echo $short ;; - (default-off) test -f $dir.on && echo $short ;; - esac - -# echo `echo $dir | sed -e 's/..\/src\///g'` - fi -done diff --git a/regtest/scripts/run b/regtest/scripts/run index 4d92f722e2d1854182b5e187aa2becd201f68ac0..bac32dc06831888c4e40c63c2e828e24e2d7373c 100755 --- a/regtest/scripts/run +++ b/regtest/scripts/run @@ -31,6 +31,9 @@ test -f config || { mpiprocs=0 +plumed_needs= +plumed_modules= + source ./config for file in $extra_files @@ -85,7 +88,17 @@ do echo "Checking for $need" if ! $plumed config -q has $need then - echo "NOT_APPLIABLE ($need NOT INSTALLED)" + echo "NOT_APPLIABLE ($need NOT ENABLED)" + exit 0; + fi +done + +for module in $plumed_modules +do + echo "Checking for $module" + if ! $plumed config -q module $module + then + echo "NOT_APPLIABLE ($need MODULE NOT INSTALLED)" exit 0; fi done