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Fixed tests and building so new optional modules (adjmat,symfunc,etc)…
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… are treated correctly when plumed is built and tested without them active
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Gareth Aneurin Tribello committed Feb 1, 2024
1 parent 7883e36 commit fcb4c3d
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Showing 130 changed files with 135 additions and 11 deletions.
1 change: 1 addition & 0 deletions regtest/adjmat/rt-graph-2/config
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type=plumed
plumed_modules=adjmat
arg="show_graph --plumed plumed.dat --out graph.md --force"
1 change: 1 addition & 0 deletions regtest/adjmat/rt-graph-3/config
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type=plumed
plumed_modules=adjmat
arg="show_graph --plumed plumed.dat --out graph.md"
1 change: 1 addition & 0 deletions regtest/adjmat/rt-graph-4/config
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type=plumed
plumed_modules=adjmat
arg="show_graph --plumed plumed.dat --out graph.md --force"
1 change: 1 addition & 0 deletions regtest/adjmat/rt-graph/config
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type=plumed
plumed_modules=adjmat
arg="show_graph --plumed plumed.dat --out graph.md"
1 change: 1 addition & 0 deletions regtest/adjmat/rt-perovskite-nucleation/config
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type=driver
plumed_modules=adjmat
# this is to test a different name
arg="--plumed plumed.dat --mf_pdb slab.pdb --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/adjmat/rt-waterbridge/config
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type=driver
plumed_modules=adjmat
# 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"
1 change: 1 addition & 0 deletions regtest/adjmat/rt-waterbridge2/config
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type=driver
plumed_modules=adjmat
# 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"
1 change: 1 addition & 0 deletions regtest/adjmat/rt-waterbridge3/config
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type=driver
plumed_modules=adjmat
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/adjmat/rt45/config
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type=driver
plumed_modules=adjmat
# 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" # --debug-forces=forces.num"
extra_files="../../trajectories/trajectory.xyz"
2 changes: 1 addition & 1 deletion regtest/contour/rt-dfg-wcsurf/config
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type=driver
plumed_modules=adjmat
plumed_modules=contour
# this is to test a different name
arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/contour/rt-dist-contour/config
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type=driver
plumed_modules=contour
# this is tc test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f"
2 changes: 1 addition & 1 deletion regtest/contour/rt-spherical-contour/config
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type=driver
plumed_modules=adjmat
plumed_modules=contour
# this is to test a different name
arg="--plumed plumed.dat --ixyz gas-many.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/contour/rt-wcsurface/config
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type=driver
plumed_modules=contour
# this is to test a different name
arg="--plumed plumed.dat --ixyz traj-1frame.xyz"
1 change: 1 addition & 0 deletions regtest/contour/rt-wcsurface2/config
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type=driver
plumed_modules=contour
# this is to test a different name
arg="--plumed plumed.dat --ixyz traj-3frames.xyz"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-bops-shortcut/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --box 82.688,82.711,82.700 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.3f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-bops/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.3f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-dops-forces/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --ixyz coms.xyz --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces=forces.num"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-dops-shortcut/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-dops/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --pdb sfd.pdb --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-dops2/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-quaternion-bond-product-deriv/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --ixyz short.xyz --dump-forces forces --dump-forces-fmt=%8.4f" #--debug-forces=forces.num"

1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-quaternion-bond-product/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces=forces.num"

1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-quaternion-derivs/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --ixyz small.xyz --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces=forces.num"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-quaternion-product-matrix/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --pdb sfd.pdb --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-quaternion/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --ixyz small.xyz --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces=forces.num"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-rops-shortcut/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.1f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-rops/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --pdb sfd.pdb --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/crystdistrib/rt-rops2/config
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type=driver
plumed_modules=crystdistrib
arg="--plumed plumed.dat --mf_xtc em.xtc --mc mcfile --timestep=0.001 --trajectory-stride=25 --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/envsim/rt-environment/config
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type=driver
plumed_modules=envsim
# 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" # --debug-forces forces.num"
extra_files="../../trajectories/trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-cube/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-dens-average/config
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plumed_modules=symfunc
type=driver
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-dens/config
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@@ -1,3 +1,4 @@
type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-fes-periodic/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --igro traj.gro"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-fibonacci-neighbors/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-fibonacci-normalised/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-fibonacci-unormalised/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-flatkde/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-grad-2/config
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type=driver
plumed_modules=symfunc
# 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" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-grad/config
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type=driver
plumed_modules=gridtools
# 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" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-gridcalc/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%10.4f --debug-forces forces.num"
extra_files="../../trajectories/trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-histo-read/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-histo/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-histogram/config
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type=driver
plumed_modules=symfunc
# 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"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-integral/config
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@@ -1,3 +1,4 @@
type=driver
plumed_modules=adjmat
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-kldiv/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed_computeKLfrom_ref.dat --igro parac350eth1675whole.gro"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-pairentropies/config
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@@ -1,4 +1,5 @@
type=driver
plumed_modules=gridtools
# 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" # --debug-forces forces.num"
extra_files="../../trajectories/trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-pairentropy/config
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@@ -1,4 +1,5 @@
type=driver
plumed_modules=adjmat
# 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" # --debug-forces forces.num"
extra_files="../../trajectories/trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-q6-histogram/config
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@@ -1,3 +1,4 @@
type=driver
plumed_modules=symfunc
# 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"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-rdf/config
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type=driver
plumed_modules=adjmat
# 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" # --debug-forces forces.num"
extra_files="../../trajectories/trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-spherical-integral-2/config
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type=driver
plumed_modules=adjmat
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-spherical-integral/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-test-fib-read/config
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@@ -1,3 +1,4 @@
type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-uweights-integral/config
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@@ -1,3 +1,4 @@
type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f"
1 change: 1 addition & 0 deletions regtest/gridtools/rt-weights-integral/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt %8.4f"
1 change: 1 addition & 0 deletions regtest/gridtools/rt0/config
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type=driver
plumed_modules=gridtools
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/python/rt-symfunc/config
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plumed_needs=python
plumed_modules=symfunc
# this is to test a different name
type=python
arg="./python-script.py"
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1 change: 1 addition & 0 deletions regtest/refdist/rt-distance-2/config
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type=driver
plumed_modules=adjmat
# this is to test a different name
arg="--plumed plumed.dat --ixyz M1d_open.xyz --box 55.598,55.569,55.569 --length-units A --dump-forces forces --dump-forces-fmt %8.3f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/refdist/rt-distance/config
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type=driver
plumed_modules=adjmat
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces.xyz --dump-forces-fmt=%10.3f" # --debug-forces forces.num"
extra_files="../../trajectories/trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-atomic-smac/config
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type=driver
plumed_modules=symfunc
# 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"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-average-vec/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz LJ75C_global-minima.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-averaged-q6-spAspB/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz traj_md-10.xyz --length-units A --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-averaged-q6/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz 64.xyz --dump-forces-fmt=%8.4f --dump-forces=forces" # --debug-forces=forces.num"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-averaging-test/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz 64.xyz --dump-forces-fmt=%8.4f --dump-forces=forces" # --debug-forces=forces.num"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-behler/config
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type=driver
plumed_modules=symfunc
# 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"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-behler2/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz 2H2O.xyz --box 100.0,100.0,100.0 --length-units=A --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-center/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-center2/config
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type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces=forces.num"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-center3/config
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Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz gas-one.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-cmap-times-stack/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# 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"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-combine/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces --dump-forces-fmt=%8.4f"
extra_files="../../trajectories/trajectory.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-compose-vector-biased/config
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Original file line number Diff line number Diff line change
@@ -1,2 +1,3 @@
type=driver
plumed_modules=symfunc
arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.001 --igro traj_lj13.gro --dump-forces forces --dump-forces-fmt=%10.6f "
1 change: 1 addition & 0 deletions regtest/symfunc/rt-coordination-powers-multi/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# 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"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-coordination-powers/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# 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"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-dumpmulti/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz 64.xyz"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-hexactic/config
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Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz graphene.xyz --dump-forces forces --dump-forces-fmt=%8.4f" # --debug-forces forces.num"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-local-crystal/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# 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"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-localav-test/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# this is to test a different name
arg="--plumed plumed.dat --ixyz 64.xyz --dump-forces-fmt=%8.4f --dump-forces=forces" # --debug-forces=forces.num"
extra_files="../../trajectories/64.xyz"
1 change: 1 addition & 0 deletions regtest/symfunc/rt-matrix-tricks/config
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
type=driver
plumed_modules=symfunc
# 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"
extra_files="../../trajectories/64.xyz"
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Found broken examples in automatic/a-masterclass-22-09.txt
Found broken examples in automatic/a-masterclass-22-11.txt
Found broken examples in automatic/a-masterclass-22-12.txt
Found broken examples in automatic/aaaa-lugano-2.txt
Found broken examples in automatic/aaaa-lugano-6a.txt
Found broken examples in automatic/performance-optimization.txt
Found broken examples in automatic/a-trieste-2.txt
Found broken examples in automatic/a-trieste-3.txt
Found broken examples in automatic/a-trieste-6.txt
Found broken examples in automatic/munster.txt
Found broken examples in automatic/ves-lugano2017-01-metad.txt
Found broken examples in automatic/ANGLES.tmp
Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/AROUND.tmp
Found broken examples in automatic/CAVITY.tmp
Found broken examples in automatic/CLUSTER_DIAMETER.tmp
Found broken examples in automatic/CLUSTER_DISTRIBUTION.tmp
Found broken examples in automatic/CLUSTER_PROPERTIES.tmp
Found broken examples in automatic/CONSTANT.tmp
Found broken examples in automatic/CONTACT_MATRIX.tmp
Found broken examples in automatic/CONVERT_TO_FES.tmp
Found broken examples in automatic/COORDINATIONNUMBER.tmp
Found broken examples in automatic/DFSCLUSTERING.tmp
Found broken examples in automatic/DISTANCE_FROM_CONTOUR.tmp
Found broken examples in automatic/DUMPCUBE.tmp
Found broken examples in automatic/DUMPGRID.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FIND_CONTOUR.tmp
Found broken examples in automatic/FIND_CONTOUR_SURFACE.tmp
Found broken examples in automatic/FIND_SPHERICAL_CONTOUR.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GHBFIX.tmp
Found broken examples in automatic/HBOND_MATRIX.tmp
Found broken examples in automatic/HISTOGRAM.tmp
Found broken examples in automatic/INCLUDE.tmp
Found broken examples in automatic/INCYLINDER.tmp
Found broken examples in automatic/INENVELOPE.tmp
Found broken examples in automatic/INSPHERE.tmp
Found broken examples in automatic/INTERPOLATE_GRID.tmp
Found broken examples in automatic/LOCAL_AVERAGE.tmp
Found broken examples in automatic/LOCAL_Q3.tmp
Found broken examples in automatic/LOCAL_Q4.tmp
Found broken examples in automatic/LOCAL_Q6.tmp
Found broken examples in automatic/MAZE_MEMETIC_SAMPLING.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_RANDOM_WALK.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/MULTICOLVARDENS.tmp
Found broken examples in automatic/OUTPUT_CLUSTER.tmp
Found broken examples in automatic/PAMM.tmp
Found broken examples in automatic/PARABETARMSD.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in automatic/QUATERNION.tmp
Found broken examples in automatic/REWEIGHT_BIAS.tmp
Found broken examples in automatic/REWEIGHT_METAD.tmp
Found broken examples in automatic/SPRINT.tmp
Found broken examples in automatic/TETRAHEDRALPORE.tmp
Found broken examples in automatic/TORSION.tmp
Found broken examples in automatic/TORSIONS.tmp
Found broken examples in automatic/WHAM_HISTOGRAM.tmp
Found broken examples in automatic/WHAM_WEIGHTS.tmp
Found broken examples in AnalysisPP.md
Found broken examples in CollectiveVariablesPP.md
Found broken examples in MiscelaneousPP.md

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