Added methods for straining the unit cell, and also straining a configuration, correctly handling the coordinates for an affine transformation. In the future will add e.g. affine transformation of the centers of molecules, which is useful for molecular fluids. Added the system for properties, in addition to the configuration. This allows system properties that are not associated with a particular configuration, which is often appropriate for experimental results. It also makes it much easier to search for systems where any configuration has a particular property
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Read and write forcefields, assigns them to molecules, and create energy expressions
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Read and write forcefields, assigns them to molecules, and create energy expressions
Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-p...
Added option to either overwrite the existing structure or create a new configuration when running a...
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Read and write forcefields, assigns them to molecules, and create energy expressions
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
Add JSON properties, which allows storing vectors, matrices, etc. as properties, thought they are no...
Calculates and writes the Hessian (force constant) matrix to disk. Works for both molecular and peri...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Read and write forcefields, assigns them to molecules, and create energy expressions
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Read and write forcefields, assigns them to molecules, and create energy expressions
Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-p...
Added option to either overwrite the existing structure or create a new configuration when running a...
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Read and write forcefields, assigns them to molecules, and create energy expressions
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
Add JSON properties, which allows storing vectors, matrices, etc. as properties, thought they are no...
Calculates and writes the Hessian (force constant) matrix to disk. Works for both molecular and peri...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Read and write forcefields, assigns them to molecules, and create energy expressions
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations