Skip to content
kUPS Docs
application
Search
cusp-ai-oss/kUPS
Home
Simulations
Handbook
Units
Troubleshooting
API Reference
kUPS Docs
cusp-ai-oss/kUPS
Home
Simulations
Handbook
Handbook
Overview
1. Tables
2. Lenses
3. Runtime Assertions
4. Propagators
5. Conventions
6. Patches
7. Neighbor Lists
8. Potentials
9. Monte Carlo Moves
10. Logging
Units
Troubleshooting
API Reference
API Reference
kups
kups
application
application
mcmc
mcmc
analysis
data
logging
simulation
md
md
analysis
data
logging
simulation
relaxation
relaxation
analysis
data
logging
simulation
simulations
simulations
mcmc_rigid
md_lj
md_mlff
relax_lj
relax_mlff
utils
utils
data
particles
path
propagate
core
core
assertion
capacity
constants
data
data
batched
buffered
index
table
wrappers
lens
logging
neighborlist
parameter_scheduler
patch
potential
propagator
result
schedule
storage
typing
unitcell
utils
utils
block_average
ema
field_handler
functools
jax
math
msgpack
ops
position
quaternion
random
subselect
torch
mcmc
mcmc
fugacity
moves
probability
md
md
integrators
observables
observables
observables
pressure
radial_distribution_function
stress
potential
potential
classical
classical
blocking
cosine_angle
coulomb
dihedral
ewald
harmonic
internal
inversion
lennard_jones
morse
uff_utils
common
common
direct
energy
evaluation
graph
mliap
mliap
interface
local
tojax
torch
torch
mace
relaxation
relaxation
optax
optax
fire
lbfgs
max_step_size
optimizer
propagator
kups.application
¶
Back to top