forked from pool/python3-espressomd
f41b4dd4ec
- Update to 4.2.0:
This is a feature release, i.e., new functionality is added
to ESPResSo. New thermostats, cell systems and boundary
conditions have been introduced to simulate systems with
Stokesian Dynamics, Brownian Dynamics, strongly inhomogeneous
particle sizes or translation-invariant shear flow. The
interface underwent (non-silent) changes, therefore scripts
will have to be slightly adapted. Most notably, particle
access by id and particle slices have a new syntax, and
electrostatic/magnetostatic layer correction and reaction
methods have a different setup. All errors are also now
emitted as Python exceptions and are recoverable with minimal
effort. An additional focus of this release is the
simplification of both the C++ core and the Python script
interface to facilitate future extensions of ESPResSo. The
testing of ESPResSo's functionality has been extended
considerably. We recommend that this release be used for all
production simulations. No further bug fix releases will be
provided for the 4.1 line, and not all fixes are present in
ESPResSo 4.1.4.
Added functionality
-------------------
* `P3MGPU` now supports energy and pressure calculation via
the CPU kernels (#4506).
* `ELC` now works with `P3MGPU` (#4506).
* The LB grid now supports slicing operations (#4195) and LB
slices are equality comparable (#4268).
* Lees-Edwards boundary conditions can be used for
particle-based simulations (#4457). Lattice-Boltzmann
support will be added in the 4.3.0 release.
* The non-bonded energy of a single particle can be calculated
(#4401).
* The list of close neighbors of a single particle can be
extracted (#4401).
* Brownian Dynamics simulations can be carried out with the
newly added Brownian integrator and Brownian thermostat
(#1842).
* Stokesian Dynamics simulations can be carried out with the
newly added Stokesian integrator and Stokesian thermostat
(#3790, #3987).
* Bonded interactions can now be automatically broken when the
bond length exceeds a critical value (#4456). This feature
can be combined with collision detection to model reversible
bonds (#4464).
* A new cell system `HybridDecomposition` was introduced to
speed up simulations with inhomogeneous particle interaction
ranges (#4373).
* Shapes can be merged into meta-shapes (#3493, #3538).
* The `HollowConicalFrustum` can now be sliced open, made
thick and rotated to model quarter pipes in any orientation
(#4179). The main application is in the construction of
complex microchannel geometries via `LBBoundaries`.
* A parametric weight function was added to the DPD
interaction (#3570).
* H5MD output files now support a unit system (#3751).
* H5MD output files now support custom specifications to
control which particle and box properties to write to disk
(#4480).
* The `H5md` class is now checkpointable and usable in an
interactive Python session (#3751).
* MDAnalysis integration now provides bond information
(#3801).
- Give up on building on 32bit architectures (gh#espressomd/espresso#4537).
- Fix rpath in provided libraries and shebang in pypresso.
OBS-URL: https://build.opensuse.org/request/show/990492
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/python3-espressomd?expand=0&rev=14
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| .gitattributes | ||
| .gitignore | ||
| boost-1.74.patch | ||
| espresso-4.2.0.tar.gz | ||
| hdf5.patch | ||
| missing_size_t.patch | ||
| python3-espressomd.changes | ||
| python3-espressomd.spec | ||
| rpath.patch | ||