diff --git a/examples/features/Classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/in.lmp b/examples/features/Classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/in.lmp deleted file mode 100644 index b335a251d..000000000 --- a/examples/features/Classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/in.lmp +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-pimd.1 32345 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/h5o2.dms4B.coeff.com.dat b/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/h5o2.dms4B.coeff.com.dat deleted file mode 120000 index 35e54d55e..000000000 --- a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/h5o2.dms4B.coeff.com.dat +++ /dev/null @@ -1 +0,0 @@ -../../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/h5o2.pes4B.coeff.dat b/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/h5o2.pes4B.coeff.dat deleted file mode 120000 index a279745bc..000000000 --- a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/h5o2.pes4B.coeff.dat +++ /dev/null @@ -1 +0,0 @@ -../../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/features/Metadynamics/README.md b/examples/features/Metadynamics/README.md deleted file mode 100644 index 304627ac1..000000000 --- a/examples/features/Metadynamics/README.md +++ /dev/null @@ -1,10 +0,0 @@ -Metadynamics calculations using PLUMED -====================================== - -These examples can be run using the Zundel PES implemented in the i-pi driver, - -```bash -i-pi--driver -u -h zundel -m zundel -``` - -However, they require having PLUMED libraries and Python bindings in the appropriate system paths. diff --git a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp deleted file mode 100644 index 13c75e993..000000000 --- a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 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a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz b/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh b/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/Advanced_combinations/README.md b/examples/features/advanced_combinations/README.md similarity index 68% rename from examples/features/Advanced_combinations/README.md rename to examples/features/advanced_combinations/README.md index 20c4eb235..f7ad369bf 100644 --- a/examples/features/Advanced_combinations/README.md +++ b/examples/features/advanced_combinations/README.md @@ -3,8 +3,8 @@ Full-fledged demos of i-PI performing actual calculations - Existing examples in alphabetical orderd: - **Cav-MD**: Cavity molecular dynamics (CavMD) simulation of liquid water under vibrational strong coupling - **Spatially_localized_RPC**: Spatially localized ring-polymer contraction + **cav_md**: Cavity molecular dynamics (CavMD) simulation of liquid water under vibrational strong coupling + **spatially_localized_rpc**: Spatially localized ring-polymer contraction - Examples that need to be added **COMPLETE HERE** diff --git a/examples/features/Advanced_combinations/Cav-MD/README.md b/examples/features/advanced_combinations/cav_md/README.md similarity index 100% rename from examples/features/Advanced_combinations/Cav-MD/README.md rename to examples/features/advanced_combinations/cav_md/README.md diff --git a/examples/features/Advanced_combinations/Cav-MD/data.lmp b/examples/features/advanced_combinations/cav_md/data.lmp similarity index 100% rename from examples/features/Advanced_combinations/Cav-MD/data.lmp rename to examples/features/advanced_combinations/cav_md/data.lmp diff --git a/examples/features/Advanced_combinations/Cav-MD/in.lmp b/examples/features/advanced_combinations/cav_md/in.lmp similarity index 100% rename from examples/features/Advanced_combinations/Cav-MD/in.lmp rename to examples/features/advanced_combinations/cav_md/in.lmp diff --git a/examples/features/Advanced_combinations/Cav-MD/input.xml b/examples/features/advanced_combinations/cav_md/input.xml similarity index 100% rename from examples/features/Advanced_combinations/Cav-MD/input.xml rename to examples/features/advanced_combinations/cav_md/input.xml diff --git a/examples/features/Advanced_combinations/Cav-MD/water_216_photons.xyz b/examples/features/advanced_combinations/cav_md/water_216_photons.xyz similarity index 100% rename from examples/features/Advanced_combinations/Cav-MD/water_216_photons.xyz rename to examples/features/advanced_combinations/cav_md/water_216_photons.xyz diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/CH.airebo b/examples/features/advanced_combinations/spatially_localized_rpc/CH.airebo similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/CH.airebo rename to examples/features/advanced_combinations/spatially_localized_rpc/CH.airebo diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/README.md b/examples/features/advanced_combinations/spatially_localized_rpc/README.md similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/README.md rename to examples/features/advanced_combinations/spatially_localized_rpc/README.md diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/data.full b/examples/features/advanced_combinations/spatially_localized_rpc/data.full similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/data.full rename to examples/features/advanced_combinations/spatially_localized_rpc/data.full diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/data.part b/examples/features/advanced_combinations/spatially_localized_rpc/data.part similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/data.part rename to examples/features/advanced_combinations/spatially_localized_rpc/data.part diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/in.full b/examples/features/advanced_combinations/spatially_localized_rpc/in.full similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/in.full rename to examples/features/advanced_combinations/spatially_localized_rpc/in.full diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/in.partbeads b/examples/features/advanced_combinations/spatially_localized_rpc/in.partbeads similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/in.partbeads rename to examples/features/advanced_combinations/spatially_localized_rpc/in.partbeads diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/in.partcontr b/examples/features/advanced_combinations/spatially_localized_rpc/in.partcontr similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/in.partcontr rename to examples/features/advanced_combinations/spatially_localized_rpc/in.partcontr diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/init.xyz b/examples/features/advanced_combinations/spatially_localized_rpc/init.xyz similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/init.xyz rename to examples/features/advanced_combinations/spatially_localized_rpc/init.xyz diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/input.xml b/examples/features/advanced_combinations/spatially_localized_rpc/input.xml similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/input.xml rename to examples/features/advanced_combinations/spatially_localized_rpc/input.xml diff --git a/examples/features/Advanced_combinations/Spatially_localized_RPC/test_settings.dat b/examples/features/advanced_combinations/spatially_localized_rpc/test_settings.dat similarity index 100% rename from examples/features/Advanced_combinations/Spatially_localized_RPC/test_settings.dat rename to examples/features/advanced_combinations/spatially_localized_rpc/test_settings.dat diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/data.lmp diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/ice_96.xyz diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/in.lmp diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/input.xml diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/run.sh diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat b/examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_BZP/lammps_h2o_bulk_Ih/test_settings.dat diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/.driver_info diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/data.lmp diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/ice_96.xyz diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/in.lmp diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/input.xml diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/run.sh diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.restart diff --git a/examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.xc.pdb b/examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.xc.pdb similarity index 100% rename from examples/features/Classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.xc.pdb rename to examples/features/classical_molecular_dynamics/NPzT_ensemble_MTTK/lammps_h2o_bulk_Ih/simulation.xc.pdb diff --git a/examples/features/Classical_molecular_dynamics/README.md b/examples/features/classical_molecular_dynamics/README.md similarity index 84% rename from examples/features/Classical_molecular_dynamics/README.md rename to examples/features/classical_molecular_dynamics/README.md index 5198193c0..a3730455c 100644 --- a/examples/features/Classical_molecular_dynamics/README.md +++ b/examples/features/classical_molecular_dynamics/README.md @@ -1,5 +1,5 @@ Classical molecular dynamics. ================================================= -NVT_ensemble: global thermostatted classical NVT simulations +nvt_ensemble: global thermostatted classical NVT simulations NPzT_ensemble_BZP: classical NVT simulations with the BZP barostat with only the z-component cell allowed to fluctuate NPzT_ensemble_MTTK: classical NVT simulations with the MTTK barostat with only the z-component cell allowed to fluctuate diff --git a/examples/features/Classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/input.xml b/examples/features/classical_molecular_dynamics/nvt_ensemble/input.xml similarity index 88% rename from examples/features/Classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/input.xml rename to examples/features/classical_molecular_dynamics/nvt_ensemble/input.xml index adf34b9ed..d4621aa5f 100644 --- a/examples/features/Classical_molecular_dynamics/NVT_ensemble/lammps_h2o_liquid_water/input.xml +++ b/examples/features/classical_molecular_dynamics/nvt_ensemble/input.xml @@ -8,8 +8,8 @@ 31415 - -
h2o-pimd.1
+ +
h2o-md.1
@@ -17,7 +17,7 @@ 300 - + diff --git a/examples/features/classical_molecular_dynamics/nvt_ensemble/run.sh b/examples/features/classical_molecular_dynamics/nvt_ensemble/run.sh new file mode 100644 index 000000000..976f961e8 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/nvt_ensemble/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver="i-pi-driver -m qtip4pf -u -a h2o-md.1" +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing driver" +sleep ${sleep_time} + +${driver} > /dev/null & +echo "# Driver is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/classical_molecular_dynamics/nvt_ensemble/water_216.xyz b/examples/features/classical_molecular_dynamics/nvt_ensemble/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/classical_molecular_dynamics/nvt_ensemble/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info similarity index 100% rename from examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/.driver_info diff --git a/examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md similarity index 100% rename from examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/README.md diff --git a/examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/data_baseline.lmp 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rename from examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_baseline.lmp rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_baseline.lmp diff --git a/examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp similarity index 100% rename from examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp rename to examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_1.lmp diff --git a/examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_2.lmp b/examples/features/committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_2.lmp similarity index 100% rename from examples/features/Committee_models/BASELINED-COMMITTEE/lammps_h2o_liquid_water/in_delta_2.lmp rename to 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examples/features/Geometry_optimization/SD/lammps_h2o_molecule/data.lmp rename to examples/features/geometry_optimization/SD/lammps_h2o_molecule/data.lmp diff --git a/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/in.lmp b/examples/features/geometry_optimization/SD/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/features/Geometry_optimization/SD/lammps_h2o_molecule/in.lmp rename to examples/features/geometry_optimization/SD/lammps_h2o_molecule/in.lmp diff --git a/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/init.xyz b/examples/features/geometry_optimization/SD/lammps_h2o_molecule/init.xyz similarity index 100% rename from examples/features/Geometry_optimization/SD/lammps_h2o_molecule/init.xyz rename to examples/features/geometry_optimization/SD/lammps_h2o_molecule/init.xyz diff --git a/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/input.xml b/examples/features/geometry_optimization/SD/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/features/Geometry_optimization/SD/lammps_h2o_molecule/input.xml rename to examples/features/geometry_optimization/SD/lammps_h2o_molecule/input.xml diff --git a/examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/run.sh b/examples/features/geometry_optimization/SD/lammps_h2o_molecule/run.sh similarity index 100% rename from examples/features/Geometry_optimization/LBFGS/lammps_paracetamol/run.sh rename to examples/features/geometry_optimization/SD/lammps_h2o_molecule/run.sh diff --git a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/README.md b/examples/features/geometry_optimization/nudged_elastic_band/README.md similarity index 100% rename from examples/features/Geometry_optimization/Nudge_elastic_band/zundel/README.md rename to examples/features/geometry_optimization/nudged_elastic_band/README.md diff --git a/examples/features/Metadynamics/zundel-metad/h5o2.dms4B.coeff.com.dat b/examples/features/geometry_optimization/nudged_elastic_band/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/features/Metadynamics/zundel-metad/h5o2.dms4B.coeff.com.dat rename to examples/features/geometry_optimization/nudged_elastic_band/h5o2.dms4B.coeff.com.dat diff --git a/examples/features/Metadynamics/zundel-metad/h5o2.pes4B.coeff.dat b/examples/features/geometry_optimization/nudged_elastic_band/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/features/Metadynamics/zundel-metad/h5o2.pes4B.coeff.dat rename to examples/features/geometry_optimization/nudged_elastic_band/h5o2.pes4B.coeff.dat diff --git a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/init.xyz b/examples/features/geometry_optimization/nudged_elastic_band/init.xyz similarity index 100% rename from examples/features/Geometry_optimization/Nudge_elastic_band/zundel/init.xyz rename to examples/features/geometry_optimization/nudged_elastic_band/init.xyz diff --git a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/input.xml b/examples/features/geometry_optimization/nudged_elastic_band/input.xml similarity index 100% rename from examples/features/Geometry_optimization/Nudge_elastic_band/zundel/input.xml rename to examples/features/geometry_optimization/nudged_elastic_band/input.xml diff --git a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/plot-bells.plt b/examples/features/geometry_optimization/nudged_elastic_band/plot-bells.plt similarity index 100% rename from examples/features/Geometry_optimization/Nudge_elastic_band/zundel/plot-bells.plt rename to examples/features/geometry_optimization/nudged_elastic_band/plot-bells.plt diff --git a/examples/features/Geometry_optimization/Nudge_elastic_band/zundel/plot-converg.plt b/examples/features/geometry_optimization/nudged_elastic_band/plot-converg.plt similarity index 100% rename from examples/features/Geometry_optimization/Nudge_elastic_band/zundel/plot-converg.plt rename to examples/features/geometry_optimization/nudged_elastic_band/plot-converg.plt diff --git a/examples/features/Input-Output/README.md b/examples/features/input_output/README.md similarity index 100% rename from examples/features/Input-Output/README.md rename to examples/features/input_output/README.md diff --git a/examples/features/Input-Output/cif/K2S2O8_rotated.cif b/examples/features/input_output/cif/K2S2O8_rotated.cif similarity index 100% rename from examples/features/Input-Output/cif/K2S2O8_rotated.cif rename to examples/features/input_output/cif/K2S2O8_rotated.cif diff --git a/examples/features/Input-Output/cif/K2S2O8_rotated.xyz b/examples/features/input_output/cif/K2S2O8_rotated.xyz similarity index 100% rename from examples/features/Input-Output/cif/K2S2O8_rotated.xyz rename to examples/features/input_output/cif/K2S2O8_rotated.xyz diff --git a/examples/features/Input-Output/cif/README b/examples/features/input_output/cif/README similarity index 100% rename from examples/features/Input-Output/cif/README rename to examples/features/input_output/cif/README diff --git a/examples/features/Input-Output/cif/input.xml b/examples/features/input_output/cif/input.xml similarity index 100% rename from examples/features/Input-Output/cif/input.xml rename to examples/features/input_output/cif/input.xml diff --git a/examples/features/Input-Output/replay/input.xml b/examples/features/input_output/replay/input.xml similarity index 100% rename from examples/features/Input-Output/replay/input.xml rename to examples/features/input_output/replay/input.xml diff --git a/examples/features/Input-Output/replay/traj.extxyz b/examples/features/input_output/replay/traj.extxyz similarity index 100% rename from examples/features/Input-Output/replay/traj.extxyz rename to examples/features/input_output/replay/traj.extxyz diff --git a/examples/features/metadynamics/README.md b/examples/features/metadynamics/README.md new file mode 100644 index 000000000..a4e4f5454 --- /dev/null +++ b/examples/features/metadynamics/README.md @@ -0,0 +1,17 @@ +Metadynamics calculations using PLUMED +====================================== + +There are three examples of different variations-on-a-theme of the use of `` +to perform metadynamics calculations with i-PI + +`pimd_metadynamics` : metadynamics using a centroid bias for a PIMD calculation +`wte_metadynamics` : well-tempered ensemble. requires a workaround to communicate the energy as a CV +`remd_metadynamics` : replica exchange combined with metadynamics + +These examples can be run using the Zundel PES implemented in the i-pi driver, + +```bash +i-pi--driver -u -h zundel -m zundel +``` + +However, they require having PLUMED libraries and Python bindings in the appropriate system paths. diff --git a/examples/features/Metadynamics/zundel-metad/h5o2+.xyz b/examples/features/metadynamics/pimd_metadynamics/h5o2+.xyz similarity index 100% rename from examples/features/Metadynamics/zundel-metad/h5o2+.xyz rename to examples/features/metadynamics/pimd_metadynamics/h5o2+.xyz diff --git a/examples/features/Metadynamics/zundel-remd-metad/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/pimd_metadynamics/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/features/Metadynamics/zundel-remd-metad/h5o2.dms4B.coeff.com.dat rename to examples/features/metadynamics/pimd_metadynamics/h5o2.dms4B.coeff.com.dat diff --git a/examples/features/Metadynamics/zundel-remd-metad/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/pimd_metadynamics/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/features/Metadynamics/zundel-remd-metad/h5o2.pes4B.coeff.dat rename to examples/features/metadynamics/pimd_metadynamics/h5o2.pes4B.coeff.dat diff --git a/examples/features/Metadynamics/zundel-metad/input.xml b/examples/features/metadynamics/pimd_metadynamics/input.xml similarity index 100% rename from examples/features/Metadynamics/zundel-metad/input.xml rename to examples/features/metadynamics/pimd_metadynamics/input.xml diff --git a/examples/features/Metadynamics/zundel-metad/plumed/plumed.dat b/examples/features/metadynamics/pimd_metadynamics/plumed/plumed.dat similarity index 100% rename from examples/features/Metadynamics/zundel-metad/plumed/plumed.dat rename to examples/features/metadynamics/pimd_metadynamics/plumed/plumed.dat diff --git a/examples/features/Metadynamics/zundel-remd-metad/h5o2+.xyz b/examples/features/metadynamics/remd_metadynamics/h5o2+.xyz similarity index 100% rename from examples/features/Metadynamics/zundel-remd-metad/h5o2+.xyz rename to examples/features/metadynamics/remd_metadynamics/h5o2+.xyz diff --git a/examples/features/Metadynamics/zundel-wte/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/remd_metadynamics/h5o2.dms4B.coeff.com.dat similarity index 100% rename from examples/features/Metadynamics/zundel-wte/h5o2.dms4B.coeff.com.dat rename to examples/features/metadynamics/remd_metadynamics/h5o2.dms4B.coeff.com.dat diff --git a/examples/features/Metadynamics/zundel-wte/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/remd_metadynamics/h5o2.pes4B.coeff.dat similarity index 100% rename from examples/features/Metadynamics/zundel-wte/h5o2.pes4B.coeff.dat rename to examples/features/metadynamics/remd_metadynamics/h5o2.pes4B.coeff.dat diff --git a/examples/features/Metadynamics/zundel-remd-metad/input.xml b/examples/features/metadynamics/remd_metadynamics/input.xml similarity index 100% rename from examples/features/Metadynamics/zundel-remd-metad/input.xml rename to examples/features/metadynamics/remd_metadynamics/input.xml diff --git a/examples/features/Metadynamics/zundel-remd-metad/plumed-200K/plumed.dat b/examples/features/metadynamics/remd_metadynamics/plumed-200K/plumed.dat similarity index 100% rename from examples/features/Metadynamics/zundel-remd-metad/plumed-200K/plumed.dat rename to examples/features/metadynamics/remd_metadynamics/plumed-200K/plumed.dat diff --git a/examples/features/Metadynamics/zundel-remd-metad/plumed-250K/plumed.dat b/examples/features/metadynamics/remd_metadynamics/plumed-250K/plumed.dat similarity index 100% rename from examples/features/Metadynamics/zundel-remd-metad/plumed-250K/plumed.dat rename to examples/features/metadynamics/remd_metadynamics/plumed-250K/plumed.dat diff --git a/examples/features/Metadynamics/zundel-remd-metad/plumed-320K/plumed.dat b/examples/features/metadynamics/remd_metadynamics/plumed-320K/plumed.dat similarity index 100% rename from examples/features/Metadynamics/zundel-remd-metad/plumed-320K/plumed.dat rename to examples/features/metadynamics/remd_metadynamics/plumed-320K/plumed.dat diff --git a/examples/features/Metadynamics/zundel-wte/h5o2+.xyz b/examples/features/metadynamics/wte_metadynamics/h5o2+.xyz similarity index 100% rename from examples/features/Metadynamics/zundel-wte/h5o2+.xyz rename to examples/features/metadynamics/wte_metadynamics/h5o2+.xyz diff --git a/examples/features/metadynamics/wte_metadynamics/h5o2.dms4B.coeff.com.dat b/examples/features/metadynamics/wte_metadynamics/h5o2.dms4B.coeff.com.dat new file mode 120000 index 000000000..35797e5cc --- /dev/null +++ b/examples/features/metadynamics/wte_metadynamics/h5o2.dms4B.coeff.com.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.dms4B.coeff.com.dat \ No newline at end of file diff --git a/examples/features/metadynamics/wte_metadynamics/h5o2.pes4B.coeff.dat b/examples/features/metadynamics/wte_metadynamics/h5o2.pes4B.coeff.dat new file mode 120000 index 000000000..d5173136a --- /dev/null +++ b/examples/features/metadynamics/wte_metadynamics/h5o2.pes4B.coeff.dat @@ -0,0 +1 @@ +../../../../drivers/f90/pes/h5o2.pes4B.coeff.dat \ No newline at end of file diff --git a/examples/features/Metadynamics/zundel-wte/input.xml b/examples/features/metadynamics/wte_metadynamics/input.xml similarity index 100% rename from examples/features/Metadynamics/zundel-wte/input.xml rename to examples/features/metadynamics/wte_metadynamics/input.xml diff --git a/examples/features/Metadynamics/zundel-wte/plumed/plumed.dat b/examples/features/metadynamics/wte_metadynamics/plumed/plumed.dat similarity index 100% rename from examples/features/Metadynamics/zundel-wte/plumed/plumed.dat rename to examples/features/metadynamics/wte_metadynamics/plumed/plumed.dat diff --git a/examples/features/open_paths/README.md b/examples/features/open_paths/README.md index 84d61aa23..4caf7080a 100644 --- a/examples/features/open_paths/README.md +++ b/examples/features/open_paths/README.md @@ -1,6 +1,6 @@ Open path integral calculations for momentum distribution. ================================================= -`water_onepath`: An open-path integral calculation with one atom represented with an open path while all others are represented with a closed path. This setup can be used for rigorous estimation of the momentum distribution of a particle. +`one_path`: An open-path integral calculation with one atom represented with an open path while all others are represented with a closed path. This setup can be used for rigorous estimation of the momentum distribution of a particle. -`water_multipath`: An open-path integral calculation with multiple atoms of a single atom type are represented with an open path while all others are represented with a closed path. Practically, this allows to average the momentum distribution over multiple atoms but it is not a rigorous way to estimate the momentum distribution of an atom if the kinetic energies of the different atoms are correlated. +`multi_path`: An open-path integral calculation with multiple atoms of a single atom type are represented with an open path while all others are represented with a closed path. Practically, this allows to average the momentum distribution over multiple atoms but it is not a rigorous way to estimate the momentum distribution of an atom if the kinetic energies of the different atoms are correlated. diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/input.xml b/examples/features/path_integral_molecular_dynamics/cayley_pimd/input.xml similarity index 88% rename from examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/input.xml rename to examples/features/path_integral_molecular_dynamics/cayley_pimd/input.xml index b8cab55be..e2936f687 100644 --- a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/input.xml +++ b/examples/features/path_integral_molecular_dynamics/cayley_pimd/input.xml @@ -8,8 +8,8 @@ 32415 - -
h2o-pimd.4-cay
+ +
h2o-cayley
@@ -18,7 +18,7 @@ 300 - + diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/data.lmp b/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/data.lmp deleted file mode 100644 index 13c75e993..000000000 --- a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/data.lmp +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 33.22000001 3.71100001 - 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159 1 476 475 477 - 160 1 479 478 480 - 161 1 482 481 483 - 162 1 485 484 486 - 163 1 488 487 489 - 164 1 491 490 492 - 165 1 494 493 495 - 166 1 497 496 498 - 167 1 500 499 501 - 168 1 503 502 504 - 169 1 506 505 507 - 170 1 509 508 510 - 171 1 512 511 513 - 172 1 515 514 516 - 173 1 518 517 519 - 174 1 521 520 522 - 175 1 524 523 525 - 176 1 527 526 528 - 177 1 530 529 531 - 178 1 533 532 534 - 179 1 536 535 537 - 180 1 539 538 540 - 181 1 542 541 543 - 182 1 545 544 546 - 183 1 548 547 549 - 184 1 551 550 552 - 185 1 554 553 555 - 186 1 557 556 558 - 187 1 560 559 561 - 188 1 563 562 564 - 189 1 566 565 567 - 190 1 569 568 570 - 191 1 572 571 573 - 192 1 575 574 576 - 193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/in.lmp b/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/in.lmp deleted file mode 100644 index 6c9a8f819..000000000 --- a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/in.lmp +++ /dev/null @@ -1,33 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-pimd.4-cay 32345 unix - - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/run.sh b/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/path_integral_molecular_dynamics/cayley_pimd/lammps_h2o_bulk_liquid/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/run.sh b/examples/features/path_integral_molecular_dynamics/cayley_pimd/run.sh new file mode 100644 index 000000000..36b87f390 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/cayley_pimd/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver="i-pi-driver -m qtip4pf -u -a h2o-cayley" +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing driver" +sleep ${sleep_time} + +${driver} > /dev/null & +echo "# Driver is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/path_integral_molecular_dynamics/cayley_pimd/water_216.xyz b/examples/features/path_integral_molecular_dynamics/cayley_pimd/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/cayley_pimd/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/input.xml b/examples/features/path_integral_molecular_dynamics/piglet/input.xml similarity index 99% rename from examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/input.xml rename to examples/features/path_integral_molecular_dynamics/piglet/input.xml index 5a8f40482..8065346ea 100644 --- a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/input.xml +++ b/examples/features/path_integral_molecular_dynamics/piglet/input.xml @@ -7,8 +7,8 @@ 32343 - -
h2o-piglet.4
+ +
h2o-piglet
@@ -16,7 +16,7 @@ 298 - + 298 diff --git a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/data.lmp b/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/data.lmp deleted file mode 100644 index 13c75e993..000000000 --- a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/data.lmp +++ /dev/null @@ -1,1331 +0,0 @@ -LAMMPS Description - - 648 atoms - 432 bonds - 216 angles - - 2 atom types - 1 bond types - 1 angle types - - 0 35.233 xlo xhi - 0 35.233 ylo yhi - 0 35.233 zlo zhi - -Masses - - 1 15.9994 - 2 1.0080 - -Bond Coeffs - - 1 1.78 0.2708585 -0.327738785 0.231328959 - -Angle Coeffs - - 1 0.0700 107.400000 - -Atoms - - 1 1 1 -1.1128 3.84600000 5.67200001 1.32300000 - 2 1 2 0.5564 2.97900000 7.05400000 0.85700000 - 3 1 2 0.5564 5.52500001 5.69700001 0.45100000 - 4 2 1 -1.1128 34.55700001 34.34100000 3.07800000 - 5 2 2 0.5564 33.72200001 34.68900000 4.84000001 - 6 2 2 0.5564 36.02900000 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1 572 571 573 - 192 1 575 574 576 - 193 1 578 577 579 - 194 1 581 580 582 - 195 1 584 583 585 - 196 1 587 586 588 - 197 1 590 589 591 - 198 1 593 592 594 - 199 1 596 595 597 - 200 1 599 598 600 - 201 1 602 601 603 - 202 1 605 604 606 - 203 1 608 607 609 - 204 1 611 610 612 - 205 1 614 613 615 - 206 1 617 616 618 - 207 1 620 619 621 - 208 1 623 622 624 - 209 1 626 625 627 - 210 1 629 628 630 - 211 1 632 631 633 - 212 1 635 634 636 - 213 1 638 637 639 - 214 1 641 640 642 - 215 1 644 643 645 - 216 1 647 646 648 diff --git a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/in.lmp b/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/in.lmp deleted file mode 100644 index 0f7ec33ef..000000000 --- a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/in.lmp +++ /dev/null @@ -1,32 +0,0 @@ -units electron -atom_style full - -#pair_style lj/cut/coul/long 17.01 -pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007 -#bond_style harmonic -bond_style class2 -angle_style harmonic -#kspace_style pppm 0.0001 -kspace_style pppm/tip4p 0.0001 - -read_data data.lmp -pair_coeff * * 0 0 -pair_coeff 1 1 0.000295147 5.96946 - -neighbor 2.0 bin - -timestep 0.00025 - -#velocity all create 298.0 2345187 - -#thermo_style multi -#thermo 1 - -#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1 -#fix 1 all nve -fix 1 all ipi h2o-piglet.4 32344 unix - -#dump 1 all xyz 25 dump.xyz - -run 100000000 - diff --git a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/run.sh b/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/run.sh deleted file mode 100644 index 802f8e4b6..000000000 --- a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/run.sh +++ /dev/null @@ -1,16 +0,0 @@ -ipi=i-pi -lmp=lmp_mpi -sleep_time=10 - -${ipi} input.xml > log.i-pi & -echo "# i-PI is running" - -echo "# Waiting for ${sleep_time} (s) before executing LAMMPS" -sleep ${sleep_time} - -${lmp} < in.lmp > /dev/null & -echo "# LAMMPS is running" - -wait - -echo "# Simulation complete" diff --git a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/water_216.xyz b/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/water_216.xyz deleted file mode 120000 index 95291df24..000000000 --- a/examples/features/path_integral_molecular_dynamics/piglet/lammps_h2o_bulk_liquid/water_216.xyz +++ /dev/null @@ -1 +0,0 @@ -../../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/path_integral_molecular_dynamics/piglet/run.sh b/examples/features/path_integral_molecular_dynamics/piglet/run.sh new file mode 100644 index 000000000..4ae2a39c5 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/piglet/run.sh @@ -0,0 +1,16 @@ +ipi=i-pi +driver="i-pi-driver -m qtip4pf -u -a h2o-piglet" +sleep_time=4 + +${ipi} input.xml > log.i-pi & +echo "# i-PI is running" + +echo "# Waiting for ${sleep_time} (s) before executing driver" +sleep ${sleep_time} + +${driver} > /dev/null & +echo "# Driver is running" + +wait + +echo "# Simulation complete" diff --git a/examples/features/path_integral_molecular_dynamics/piglet/water_216.xyz b/examples/features/path_integral_molecular_dynamics/piglet/water_216.xyz new file mode 120000 index 000000000..58a9ede12 --- /dev/null +++ b/examples/features/path_integral_molecular_dynamics/piglet/water_216.xyz @@ -0,0 +1 @@ +../../../init_files/water_216.xyz \ No newline at end of file diff --git a/examples/features/Path_integral_quantum_dynamics/README.md b/examples/features/path_integral_quantum_dynamics/README.md similarity index 100% rename from examples/features/Path_integral_quantum_dynamics/README.md rename to examples/features/path_integral_quantum_dynamics/README.md diff --git a/examples/features/Committee_models/COMMITTEE/lammps_h2o_liquid_water/data.lmp b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp similarity index 100% rename from examples/features/Committee_models/COMMITTEE/lammps_h2o_liquid_water/data.lmp rename to examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/data.lmp diff --git a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp similarity index 100% rename from examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp rename to examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/in.lmp diff --git a/examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml similarity index 100% rename from examples/features/Path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml rename to examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/input.xml diff --git a/examples/features/Geometry_optimization/SD/lammps_h2o_molecule/run.sh b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh similarity index 100% rename from examples/features/Geometry_optimization/SD/lammps_h2o_molecule/run.sh rename to examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/run.sh diff --git a/examples/features/Committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz b/examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz similarity index 100% rename from examples/features/Committee_models/COMMITTEE/lammps_h2o_liquid_water/water_216.xyz rename to examples/features/path_integral_quantum_dynamics/TRPMD/lammps_h2o_liquid_water/water_216.xyz diff --git a/examples/features/Path_integral_quantum_dynamics/two_temperature_PILE/README b/examples/features/path_integral_quantum_dynamics/two_temperature_PILE/README similarity index 100% rename from examples/features/Path_integral_quantum_dynamics/two_temperature_PILE/README rename to examples/features/path_integral_quantum_dynamics/two_temperature_PILE/README diff --git a/examples/features/Path_integral_quantum_dynamics/two_temperature_PILE/input.xml b/examples/features/path_integral_quantum_dynamics/two_temperature_PILE/input.xml similarity index 100% rename from examples/features/Path_integral_quantum_dynamics/two_temperature_PILE/input.xml rename to examples/features/path_integral_quantum_dynamics/two_temperature_PILE/input.xml diff --git a/examples/features/Path_integral_quantum_dynamics/two_temperature_PILE/therm_checkpoint.chk b/examples/features/path_integral_quantum_dynamics/two_temperature_PILE/therm_checkpoint.chk similarity index 100% rename from examples/features/Path_integral_quantum_dynamics/two_temperature_PILE/therm_checkpoint.chk rename to examples/features/path_integral_quantum_dynamics/two_temperature_PILE/therm_checkpoint.chk diff --git a/examples/features/Replay/README.md b/examples/features/replay/README.md similarity index 100% rename from examples/features/Replay/README.md rename to examples/features/replay/README.md diff --git a/examples/features/Replay/replay_with_many_beads/data.hessian b/examples/features/replay/replay_with_many_beads/data.hessian similarity index 100% rename from examples/features/Replay/replay_with_many_beads/data.hessian rename to examples/features/replay/replay_with_many_beads/data.hessian diff --git a/examples/features/Replay/replay_with_many_beads/data.ref b/examples/features/replay/replay_with_many_beads/data.ref similarity index 100% rename from examples/features/Replay/replay_with_many_beads/data.ref rename to examples/features/replay/replay_with_many_beads/data.ref diff --git a/examples/features/Replay/replay_with_many_beads/init.xyz b/examples/features/replay/replay_with_many_beads/init.xyz similarity index 100% rename from examples/features/Replay/replay_with_many_beads/init.xyz rename to examples/features/replay/replay_with_many_beads/init.xyz diff --git a/examples/features/Replay/replay_with_many_beads/input.xml b/examples/features/replay/replay_with_many_beads/input.xml similarity index 100% rename from examples/features/Replay/replay_with_many_beads/input.xml rename to examples/features/replay/replay_with_many_beads/input.xml diff --git a/examples/features/Replay/replay_with_many_beads/traj.pos_0.xyz b/examples/features/replay/replay_with_many_beads/traj.pos_0.xyz similarity index 100% rename from examples/features/Replay/replay_with_many_beads/traj.pos_0.xyz rename to examples/features/replay/replay_with_many_beads/traj.pos_0.xyz diff --git a/examples/features/Replay/replay_with_many_beads/traj.pos_1.xyz 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rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/ch4h.xyz diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/hessian.dat diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/input.xml b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/input.xml similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Max_distance_optimization/input.xml rename to 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a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Max_e_optimization/input.xml diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/ch4h.xyz diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/coefficients.dat diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/hessian.dat diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Non_uniform_discret_optimization/input.xml diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/README.md b/examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/README.md similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/README.md rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/README.md diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/ch4h.xyz 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from examples/features/Ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/input.xml rename to examples/features/ring_polymer_instanton/Rates/CH4-H/instanton/Vanilla_optimization/input.xml diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/reactant/minization/init.xyz b/examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/init.xyz similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/reactant/minization/init.xyz rename to examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/init.xyz diff --git a/examples/features/Ring_polymer_instanton/Rates/CH4-H/reactant/minization/input.xml b/examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/input.xml similarity index 100% rename from examples/features/Ring_polymer_instanton/Rates/CH4-H/reactant/minization/input.xml rename to examples/features/ring_polymer_instanton/Rates/CH4-H/reactant/minization/input.xml diff --git 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a/examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/dynmat.data b/examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/dynmat.data similarity index 100% rename from examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/dynmat.data rename to examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/dynmat.data diff --git a/examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/h2o_box.xyz b/examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/h2o_box.xyz similarity index 100% rename from examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/h2o_box.xyz rename to examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/h2o_box.xyz diff --git a/examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/in.lmp b/examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/in.lmp rename to examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/in.lmp diff --git a/examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/input.xml b/examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/input.xml rename to examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/input.xml diff --git a/examples/features/Vibrations/anharmonic/SCP/lammps_h2o_molecule/run.sh b/examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/run.sh similarity index 100% rename from examples/features/Vibrations/anharmonic/SCP/lammps_h2o_molecule/run.sh rename to examples/features/vibrations/anharmonic/VSCF2/lammps_h2o_molecule/run.sh diff --git a/examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/data.lmp b/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/data.lmp similarity index 100% rename from examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/data.lmp rename to examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/data.lmp diff --git a/examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/in.lmp b/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/in.lmp similarity index 100% rename from examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/in.lmp rename to examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/in.lmp diff --git a/examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/init.xyz b/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/init.xyz similarity index 100% rename from examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/init.xyz rename to examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/init.xyz diff --git a/examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/input.xml b/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/input.xml similarity index 100% rename from examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/input.xml rename to examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/input.xml diff --git a/examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/run.sh b/examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/run.sh similarity index 100% rename from examples/features/Vibrations/anharmonic/VSCF2/lammps_h2o_molecule/run.sh rename to examples/features/vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/run.sh diff --git a/examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/data.lmp b/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/data.lmp similarity index 100% rename from examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/data.lmp rename to examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/data.lmp diff --git a/examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/in.lmp b/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/in.lmp similarity index 100% rename from examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/in.lmp rename to examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/in.lmp diff --git a/examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/init.xyz b/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/init.xyz similarity index 100% rename from examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/init.xyz rename to examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/init.xyz diff --git a/examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/input.xml b/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/input.xml similarity index 100% rename from examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/input.xml rename to examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/input.xml diff --git a/examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/run.sh b/examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/run.sh similarity index 100% rename from examples/features/Vibrations/harmonic/FD-NormalModes/lammps_h2o_molecule/run.sh rename to examples/features/vibrations/harmonic/FD-Phonons/lammps_paracetamol/run.sh diff --git a/examples/features/Vibrations/harmonic/README.md b/examples/features/vibrations/harmonic/README.md similarity index 100% rename from examples/features/Vibrations/harmonic/README.md rename to examples/features/vibrations/harmonic/README.md diff --git a/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat similarity index 100% rename from examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat rename to examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.dynmat diff --git a/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp similarity index 100% rename from examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp rename to examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/data.lmp diff --git a/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp similarity index 100% rename from examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp rename to examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/in.lmp diff --git a/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz similarity index 100% rename from examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz rename to examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/init.xyz diff --git a/examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/input.xml b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/input.xml similarity index 100% rename from examples/features/Vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/input.xml rename to examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/input.xml diff --git a/examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/run.sh b/examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh similarity index 100% rename from examples/features/Vibrations/harmonic/FD-Phonons/lammps_paracetamol/run.sh rename to examples/features/vibrations/harmonic/eNMFD-NormalModes/lammps_h2o-molecule/run.sh diff --git a/ipi_tests/examples/excluded_test.txt b/ipi_tests/examples/excluded_test.txt index c9f628c51..ae001c944 100644 --- a/ipi_tests/examples/excluded_test.txt +++ b/ipi_tests/examples/excluded_test.txt @@ -17,6 +17,6 @@ clients/yaff/mil53_ffsocket clients/ffsgdml/benzene-pimd.10 clients/ffsgdml/benzene-scpimd.10 -features/Metadynamics/zundel-remd-metad -features/Metadynamics/zundel-metad -features/Metadynamics/zundel-wte +features/metadynamics/pimd_metadynamics +features/metadynamics/wte_metadynamics +features/metadynamics/remd_metadynamics