From 35ed62dcfc67ba364a9f0c60d4ea78298c746bd9 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 8 Jul 2016 19:49:12 +0200
Subject: [PATCH] Changed way modules are selected for regtests.

Before:
- active modules were found based on on/off files.
- name of directory enclosing tests was used

After:
- active modules are found with "plumed config"
- modules are excluded explicitly in each rt/config file

Notice that crystallization/rt-urea needs two modules:
crystallization and adjmat
---
 regtest/Makefile                              |  2 +-
 regtest/adjmat/rt-dfg-wcsurf/config           |  1 +
 regtest/adjmat/rt-dfg1/config                 |  1 +
 regtest/adjmat/rt-dfg2/config                 |  1 +
 regtest/adjmat/rt-dfg3/config                 |  1 +
 regtest/adjmat/rt-hbond/config                |  1 +
 regtest/adjmat/rt-sprint/config               |  1 +
 regtest/adjmat/rt-sums/config                 |  1 +
 regtest/crystallization/rt-average-vec/config |  1 +
 .../rt-averaged-q6-lowmem/config              |  1 +
 regtest/crystallization/rt-averaged-q6/config |  1 +
 regtest/crystallization/rt-dumpmulti/config   |  1 +
 regtest/crystallization/rt-grad/config        |  1 +
 .../rt-nbonds-q6-lowmem/config                |  1 +
 regtest/crystallization/rt-nbonds-q6/config   |  1 +
 regtest/crystallization/rt-q6-lowmem/config   |  1 +
 .../crystallization/rt-q6-lq6-around/config   |  1 +
 regtest/crystallization/rt-q6-subset/config   |  1 +
 regtest/crystallization/rt-q6/config          |  1 +
 regtest/crystallization/rt-simplecubic/config |  1 +
 regtest/crystallization/rt-smac/config        |  1 +
 regtest/crystallization/rt-splane/config      |  1 +
 regtest/crystallization/rt-urea/config        |  1 +
 regtest/crystallization/rt-volume/config      |  1 +
 regtest/crystallization/rt-wcsurface/config   |  1 +
 regtest/crystallization/rt-wcsurface2/config  |  1 +
 regtest/manyrestraints/rt53/config            |  1 +
 regtest/scripts/check                         |  8 +-------
 regtest/scripts/find_modules.sh               | 20 -------------------
 regtest/scripts/run                           | 15 +++++++++++++-
 30 files changed, 42 insertions(+), 29 deletions(-)
 delete mode 100755 regtest/scripts/find_modules.sh

diff --git a/regtest/Makefile b/regtest/Makefile
index 19d709d9be..5225aaf43d 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 df8d59a9f3..328f4e25a1 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 52b386435d..a0289fedcf 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 f531340598..dc52d7fc7b 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 9e3e71ba3a..a1b1c5a4e8 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 dfacea9211..091b421e2a 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 3edebcebb8..a6cf887f72 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 ba8b778571..bf541ba061 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 2048daf603..267ae0e853 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 e07432072a..066c018563 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 e07432072a..066c018563 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 e07432072a..066c018563 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 277a85b733..99dd998739 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 e07432072a..066c018563 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 e07432072a..066c018563 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 e07432072a..066c018563 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 0e7782e7bd..4c452fd7e8 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 5a728e15c6..03c3ab0116 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 e07432072a..066c018563 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 e07432072a..066c018563 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 f77a800e7f..c7573debf6 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 f77a800e7f..c7573debf6 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 67334ce385..da8065816b 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 e07432072a..066c018563 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 a787aa1408..f8c080c2bd 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 377f2104d3..6302a78e15 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 4804b7f2a8..6c04bdb500 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 68ade2b6b3..f52018ac2f 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 f77925f2e3..0000000000
--- 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 4d92f722e2..bac32dc068 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