LICENSE
README.md
pyproject.toml
src/gdpx/config.py
src/gdpx/main.py
src/gdpx/nanoparticle.py
src/gdpx.egg-info/PKG-INFO
src/gdpx.egg-info/SOURCES.txt
src/gdpx.egg-info/dependency_links.txt
src/gdpx.egg-info/entry_points.txt
src/gdpx.egg-info/requires.txt
src/gdpx.egg-info/top_level.txt
src/gdpx/bias/__init__.py
src/gdpx/bias/bias.py
src/gdpx/bias/bondboost.py
src/gdpx/bias/nuclei.py
src/gdpx/bias/timeio.py
src/gdpx/bias/afir/__init__.py
src/gdpx/bias/afir/afir.py
src/gdpx/bias/gaussian/__init__.py
src/gdpx/bias/gaussian/bond.py
src/gdpx/bias/gaussian/com.py
src/gdpx/bias/gaussian/gaussian.py
src/gdpx/bias/gaussian/rmsd.py
src/gdpx/bias/harmonic/__init__.py
src/gdpx/bias/harmonic/distance.py
src/gdpx/bias/harmonic/harmonic.py
src/gdpx/bias/harmonic/plane.py
src/gdpx/bias/utils/__init__.py
src/gdpx/bias/utils/bondpair.py
src/gdpx/builder/__init__.py
src/gdpx/builder/builder.py
src/gdpx/builder/cleave_group.py
src/gdpx/builder/cleave_surface.py
src/gdpx/builder/constraints.py
src/gdpx/builder/crossover.py
src/gdpx/builder/dimer.py
src/gdpx/builder/direct.py
src/gdpx/builder/group.py
src/gdpx/builder/hypercube.py
src/gdpx/builder/insert.py
src/gdpx/builder/interface.py
src/gdpx/builder/packer.py
src/gdpx/builder/perturbator.py
src/gdpx/builder/randomBuilder.py
src/gdpx/builder/region.py
src/gdpx/builder/repeat.py
src/gdpx/builder/species.py
src/gdpx/builder/utils.py
src/gdpx/builder/zoom.py
src/gdpx/builder/graph/__init__.py
src/gdpx/builder/graph/exchange.py
src/gdpx/builder/graph/insert.py
src/gdpx/builder/graph/modifier.py
src/gdpx/builder/graph/remove.py
src/gdpx/builder/mutation/__init__.py
src/gdpx/cli/compute.py
src/gdpx/colvar/__init__.py
src/gdpx/colvar/compute_reweight.py
src/gdpx/colvar/coordination.py
src/gdpx/colvar/distance.py
src/gdpx/colvar/fingerprint.py
src/gdpx/colvar/plot_meta.py
src/gdpx/colvar/plot_string.py
src/gdpx/colvar/plotstring.py
src/gdpx/colvar/position.py
src/gdpx/colvar/reweight.py
src/gdpx/colvar/rmsd.py
src/gdpx/comparator/__init__.py
src/gdpx/comparator/cartesian.py
src/gdpx/comparator/comparator.py
src/gdpx/comparator/coordination.py
src/gdpx/comparator/graph.py
src/gdpx/comparator/interface.py
src/gdpx/comparator/reaction.py
src/gdpx/comparator/singlepoint.py
src/gdpx/computation/__init__.py
src/gdpx/computation/asedriver.py
src/gdpx/computation/cp2k.py
src/gdpx/computation/driver.py
src/gdpx/computation/espresso.py
src/gdpx/computation/interface.py
src/gdpx/computation/lammps.py
src/gdpx/computation/lasp.py
src/gdpx/computation/reann.py
src/gdpx/computation/utils.py
src/gdpx/computation/vasp.py
src/gdpx/computation/mc/tfmc.py
src/gdpx/computation/md/md_utils.py
src/gdpx/computation/md/nosehoover.py
src/gdpx/core/__init__.py
src/gdpx/core/node.py
src/gdpx/core/operation.py
src/gdpx/core/placeholder.py
src/gdpx/core/register.py
src/gdpx/core/variable.py
src/gdpx/core/session/__init__.py
src/gdpx/core/session/active.py
src/gdpx/core/session/basic.py
src/gdpx/core/session/interface.py
src/gdpx/core/session/session.py
src/gdpx/core/session/utils.py
src/gdpx/data/ClusterAndCUR.py
src/gdpx/data/__init__.py
src/gdpx/data/analyser.py
src/gdpx/data/array.py
src/gdpx/data/cleave_deviation.py
src/gdpx/data/convert.py
src/gdpx/data/correction.py
src/gdpx/data/database.py
src/gdpx/data/dataset.py
src/gdpx/data/extatoms.py
src/gdpx/data/extract_evolution.py
src/gdpx/data/interface.py
src/gdpx/data/operators.py
src/gdpx/data/system.py
src/gdpx/data/utils.py
src/gdpx/describer/__init__.py
src/gdpx/describer/describer.py
src/gdpx/describer/interface.py
src/gdpx/describer/soap.py
src/gdpx/describer/spc.py
src/gdpx/expedition/__init__.py
src/gdpx/expedition/expedition.py
src/gdpx/expedition/interface.py
src/gdpx/expedition/accelerated_dynamics/prev_example.py
src/gdpx/expedition/af/afir.py
src/gdpx/expedition/ga/engine.py
src/gdpx/expedition/ga/population.py
src/gdpx/expedition/monte_carlo/__init__.py
src/gdpx/expedition/monte_carlo/basin_hopping.py
src/gdpx/expedition/monte_carlo/monte_carlo.py
src/gdpx/expedition/monte_carlo/operators/__init__.py
src/gdpx/expedition/monte_carlo/operators/exchange.py
src/gdpx/expedition/monte_carlo/operators/move.py
src/gdpx/expedition/monte_carlo/operators/operator.py
src/gdpx/expedition/monte_carlo/operators/react.py
src/gdpx/expedition/monte_carlo/operators/swap.py
src/gdpx/expedition/simulated_annealing/simulated_annealing.py
src/gdpx/graph/__init__.py
src/gdpx/graph/comparison.py
src/gdpx/graph/creator.py
src/gdpx/graph/graph_main.py
src/gdpx/graph/molecule.py
src/gdpx/graph/sites.py
src/gdpx/graph/surface.py
src/gdpx/graph/utils.py
src/gdpx/potential/__init__.py
src/gdpx/potential/interface.py
src/gdpx/potential/manager.py
src/gdpx/potential/trainer.py
src/gdpx/potential/calculators/dummy.py
src/gdpx/potential/calculators/mixer.py
src/gdpx/potential/managers/__init__.py
src/gdpx/potential/managers/asepot.py
src/gdpx/potential/managers/bias.py
src/gdpx/potential/managers/cp2k.py
src/gdpx/potential/managers/dftd3.py
src/gdpx/potential/managers/eam.py
src/gdpx/potential/managers/emt.py
src/gdpx/potential/managers/espresso.py
src/gdpx/potential/managers/grid.py
src/gdpx/potential/managers/lasp.py
src/gdpx/potential/managers/mace.py
src/gdpx/potential/managers/mixer.py
src/gdpx/potential/managers/nequip.py
src/gdpx/potential/managers/reax.py
src/gdpx/potential/managers/schnet.py
src/gdpx/potential/managers/vasp.py
src/gdpx/potential/managers/xtb.py
src/gdpx/potential/managers/deepmd/__init__.py
src/gdpx/potential/managers/deepmd/calculator.py
src/gdpx/potential/managers/deepmd/convert.py
src/gdpx/potential/managers/deepmd/deepmd.py
src/gdpx/potential/managers/gp/__init__.py
src/gdpx/potential/managers/gp/bench.py
src/gdpx/potential/managers/gp/fgp.py
src/gdpx/potential/managers/gp/gptools.py
src/gdpx/potential/managers/gp/representation.py
src/gdpx/potential/managers/gp/sgp.py
src/gdpx/potential/managers/plumed/plumed.py
src/gdpx/potential/managers/plumed/calculators/plumed.py
src/gdpx/potential/managers/plumed/calculators/plumed2.py
src/gdpx/potential/managers/reann/beann.py
src/gdpx/potential/managers/reann/reann.py
src/gdpx/potential/managers/reann/calculators/reann.py
src/gdpx/reactor/__init__.py
src/gdpx/reactor/interface.py
src/gdpx/reactor/reactor.py
src/gdpx/reactor/utils.py
src/gdpx/reactor/future/AccCons.py
src/gdpx/reactor/future/AccNEB.py
src/gdpx/reactor/future/cmp_mep.py
src/gdpx/reactor/future/constrain.py
src/gdpx/reactor/future/crs.py
src/gdpx/reactor/future/diffusion3.py
src/gdpx/reactor/future/find_adsorption.py
src/gdpx/reactor/future/find_inter.py
src/gdpx/reactor/future/muller-brown.py
src/gdpx/reactor/future/test_mh.py
src/gdpx/reactor/string/__init__.py
src/gdpx/reactor/string/cp2k.py
src/gdpx/reactor/string/grid.py
src/gdpx/reactor/string/pathway.py
src/gdpx/reactor/string/string.py
src/gdpx/reactor/string/vasp.py
src/gdpx/scheduler/__init__.py
src/gdpx/scheduler/interface.py
src/gdpx/scheduler/local.py
src/gdpx/scheduler/lsf.py
src/gdpx/scheduler/pbs.py
src/gdpx/scheduler/scheduler.py
src/gdpx/scheduler/slurm.py
src/gdpx/selector/__init__.py
src/gdpx/selector/basin.py
src/gdpx/selector/compare.py
src/gdpx/selector/composition.py
src/gdpx/selector/cur.py
src/gdpx/selector/descriptor.py
src/gdpx/selector/graph.py
src/gdpx/selector/interface.py
src/gdpx/selector/interval.py
src/gdpx/selector/invariant.py
src/gdpx/selector/locate.py
src/gdpx/selector/property.py
src/gdpx/selector/random.py
src/gdpx/selector/scf.py
src/gdpx/selector/selector.py
src/gdpx/trainer/__init__.py
src/gdpx/trainer/interface.py
src/gdpx/utils/__init__.py
src/gdpx/utils/atomUtils.py
src/gdpx/utils/cleave_cluster.py
src/gdpx/utils/cmdrun.py
src/gdpx/utils/cmp_refdat.py
src/gdpx/utils/command.py
src/gdpx/utils/comparision.py
src/gdpx/utils/geometry.py
src/gdpx/utils/plot_dimer.py
src/gdpx/utils/reduce_dataset.py
src/gdpx/utils/second_reduce.py
src/gdpx/utils/split-dataset.py
src/gdpx/utils/strucopy.py
src/gdpx/utils/dputils/DeepPot.py
src/gdpx/utils/dputils/acquire_dmat.py
src/gdpx/validator/__init__.py
src/gdpx/validator/diffusion_coefficient.py
src/gdpx/validator/dimer.py
src/gdpx/validator/eos.py
src/gdpx/validator/interface.py
src/gdpx/validator/mdf.py
src/gdpx/validator/melting_point.py
src/gdpx/validator/minima.py
src/gdpx/validator/rank.py
src/gdpx/validator/rdf.py
src/gdpx/validator/rxn.py
src/gdpx/validator/spc.py
src/gdpx/validator/surface_energy.py
src/gdpx/validator/utils.py
src/gdpx/validator/validator.py
src/gdpx/worker/__init__.py
src/gdpx/worker/drive.py
src/gdpx/worker/explore.py
src/gdpx/worker/grid.py
src/gdpx/worker/interface.py
src/gdpx/worker/react.py
src/gdpx/worker/single.py
src/gdpx/worker/train.py
src/gdpx/worker/utils.py
src/gdpx/worker/worker.py