From e99e9d0cbc1413b140a09a6f1da01f81325fca2b Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Sun, 23 Jul 2017 10:30:26 +0200 Subject: [PATCH] Revert "DO NOT MERGE" This reverts commit 1f468153fe0e9d18237cf8a96b6aaea2a024620b. Notice that there are a few separate regtests for lepton --- regtest/basic/rt-ghost-1/config | 2 +- regtest/basic/rt-maxent-1/config | 2 +- regtest/basic/rt-maxent-2/config | 3 +-- regtest/basic/rt-maxent-3/config | 3 +-- regtest/basic/rt-maxent-4/config | 2 +- regtest/basic/rt-maxent-5/config | 2 +- regtest/basic/rt23/config | 3 +-- regtest/basic/rt63c-mpi/config | 2 +- regtest/basic/rt63c/config | 2 +- 9 files changed, 9 insertions(+), 12 deletions(-) diff --git a/regtest/basic/rt-ghost-1/config b/regtest/basic/rt-ghost-1/config index 7b2cb650e..83a65f73d 100644 --- a/regtest/basic/rt-ghost-1/config +++ b/regtest/basic/rt-ghost-1/config @@ -1,3 +1,3 @@ type=driver +plumed_needs="matheval" arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial" -export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt-maxent-1/config b/regtest/basic/rt-maxent-1/config index abf1fa487..513d265c8 100644 --- a/regtest/basic/rt-maxent-1/config +++ b/regtest/basic/rt-maxent-1/config @@ -1,3 +1,3 @@ type=driver +plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f" -export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt-maxent-2/config b/regtest/basic/rt-maxent-2/config index 8d96fd6b8..513d265c8 100644 --- a/regtest/basic/rt-maxent-2/config +++ b/regtest/basic/rt-maxent-2/config @@ -1,4 +1,3 @@ type=driver +plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f" -export PLUMED_USE_LEPTON=yes - diff --git a/regtest/basic/rt-maxent-3/config b/regtest/basic/rt-maxent-3/config index cf1eacb4d..c19de798f 100644 --- a/regtest/basic/rt-maxent-3/config +++ b/regtest/basic/rt-maxent-3/config @@ -1,6 +1,5 @@ mpiprocs=6 type=driver +plumed_needs="matheval" # this is to test a different name arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 6 --dump-forces-fmt=%8.4f" -export PLUMED_USE_LEPTON=yes - diff --git a/regtest/basic/rt-maxent-4/config b/regtest/basic/rt-maxent-4/config index 2cd7d1f8c..2dacd25cd 100644 --- a/regtest/basic/rt-maxent-4/config +++ b/regtest/basic/rt-maxent-4/config @@ -1,4 +1,4 @@ mpiprocs=6 type=driver +plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f --debug-dd" -export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt-maxent-5/config b/regtest/basic/rt-maxent-5/config index 16036960e..3d1aed0c1 100644 --- a/regtest/basic/rt-maxent-5/config +++ b/regtest/basic/rt-maxent-5/config @@ -1,4 +1,4 @@ mpiprocs=6 type=driver +plumed_needs="matheval" arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.4f --debug-dd" -export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt23/config b/regtest/basic/rt23/config index 4fae92952..36ac59817 100644 --- a/regtest/basic/rt23/config +++ b/regtest/basic/rt23/config @@ -1,5 +1,4 @@ type=driver # this is to test a different name arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces.xyz --dump-forces-fmt=%10.6f" -export PLUMED_USE_LEPTON=yes - +plumed_needs="matheval" diff --git a/regtest/basic/rt63c-mpi/config b/regtest/basic/rt63c-mpi/config index fbe364f0b..9e7954b34 100644 --- a/regtest/basic/rt63c-mpi/config +++ b/regtest/basic/rt63c-mpi/config @@ -1,4 +1,4 @@ type=driver mpiprocs=2 +plumed_needs="matheval" arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f --debug-dd" -export PLUMED_USE_LEPTON=yes diff --git a/regtest/basic/rt63c/config b/regtest/basic/rt63c/config index fc77b1e66..20ada5f71 100644 --- a/regtest/basic/rt63c/config +++ b/regtest/basic/rt63c/config @@ -1,3 +1,3 @@ type=driver +plumed_needs="matheval" arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --igro helix.input.gro --dump-forces ff --dump-full-virial --dump-forces-fmt=%7.4f" -export PLUMED_USE_LEPTON=yes -- GitLab