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examples/fracture_mechanics/README.md

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+# Fracture Mechanics Examples
+
+This directory contains `params.py` parameters for the `matscipy-quasisstatic-fracture` and `matscipy-sinclair-crack` CLI tools and for some other ancillary scripts, as follows:
+
+Usage is to change the current working directory to that containing the `params.py` file then
+to invoke the corresponding command line tool or script. In some cases multiple parameter sets
+are provided, e.g. for different physical systems. The desired one should be copied elsewhere
+and renamed to `params.py` before invoking the relveant script.
+
+- `quasistatic_fracture` - example input for the `matscipy-quasistatic-fracture` CLI tool
+- `sinclair-crack` - example input for the `matscipy-sinclair-crack` CLI tool
+- `energy_barrier/` - example for `staging/fracture_mechanics/energy_barrier.py` which computes energy barriers to breaking the bond at the tip of a crack
+- `energy_barrier_multiple/` - example for `staging/fracture_mechanics/energy_barrier_multiple.py` where multiple bond breaking steps are considered
+- `ideal_brittle_solid/` - example for `staging/fracture_mechanics/run_ideal_brittle_solid.py` which models fracture in an ideal harmonic solid (following the approach of D. Holland and M. P. Marder, Cracks and Atoms, Advanced Materials.)
+- `make_crack_thin_strip` - example for `staging/fracture_mechanics/make_crack_thin_strip.py`, which constructs a fracture simulation cell with 'thin strip' boundary conditions. The same parameter files serves as input for the `staging/fracture_mechanics/run_crack_thin_strip` script which runs MD in this geometry.
+- `quartz_crack` - example input for `staging/fracture_mechanics/quartz_crack.py` which models fracture of quartz