forked from pool/python3-espressomd
Matej Cepl
b957f3899e
OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python3-espressomd?expand=0&rev=45
623 lines
28 KiB
Plaintext
623 lines
28 KiB
Plaintext
-------------------------------------------------------------------
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Tue Apr 18 10:43:03 UTC 2023 - Jean-Noel Grad <jgrad@icp.uni-stuttgart.de>
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- Update to 4.2.1:
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This release provides a number of corrections for the ESPResSo
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4.2 line. We recommend that this release be used for all
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production simulations. The interface has not been changed
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between ESPResSo 4.2.0 and 4.2.1. However, some bugs were
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discovered which can affect simulation results. No further bug
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fix releases will be provided for the 4.2 line.
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Added functionality
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-------------------
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* P3M and DipolarP3M can now be used with the hybrid
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decomposition cell system with 1 MPI rank (#4678).
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* Lattice-Boltzmann can now be used with the N-square and
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hybrid decomposition cell systems with 2 or more MPI ranks
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(#4676).
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Changed requirements
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--------------------
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* The nbconvert version requirement was bumped to 6.5.1 to
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patch an XSS vulnerability (#4658).
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Improved documentation
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----------------------
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* The user guide now documents how to improve the
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reproducibility of simulations that have checkpointing
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enabled (#4677).
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* The user guide now reflects that the lattice-Boltzmann
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profile observables can be used in parallel (#4583).
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* The active matter tutorial now uses an adequate engine
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dipole for the swimmer particle (#4585).
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* The error analysis tutorials have been improved (#4597).
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* The tutorials can now be used in VS Code Jupyter (both the
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desktop and web versions) and the mathematical formula are
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now correctly displayed (#4531).
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* All ESPResSo-specific CMake options are now documented in
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the installation chapter of the user guide (#4608).
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* Python package installation instructions no longer feature
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package version numbers; instead, `requirements.txt` is used
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as a constraint file (#4638).
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* MMM1D algorithms now properly document their parameter names
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(#4677).
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* Reaction methods now cite the relevant literature (#4681).
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* Caveats for chain analysis methods are now documented
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(#4698).
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* Minor formatting issues in Sphinx and typos in Python
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docstrings were addressed (#4608).
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Interface changes
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-----------------
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* A new boolean property
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`System.virtual_sites.override_cutoff_check` was introduced
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to allow disabling the cutoff range checks from virtual
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sites (#4623).
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Removed functionality
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---------------------
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* The unused and untested `Analysis.v_kappa()` method was
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removed (#4534).
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Improved testing
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----------------
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* Improve unit testing of core functionality: P3M, MMM1D, OIF,
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virtual sites, script interface factory (#4631).
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Bug fixes
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---------
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* The checkpointing mechanism now properly restores the
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particle quaternion and all derived quantities (#4637).
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Release 4.2.0 introduced a regression that caused checkpoint
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files to overwrite the particle quaternion/director by a
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unit vector pointing along the z direction, when the
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`DIPOLES` feature was part of the myconfig file. This lead
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to incorrect trajectories when reloading a simulation from
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a checkpoint file, if the particle director played a role in
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the simulation (ex: relative virtual sites, Gay-Berne
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potential, anisotropic particles, active particles, etc.).
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In addition, the angular velocity in body frame was restored
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with the wrong orientation. Since the default myconfig file
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contains `DIPOLES`, most ESPResSo users were affected.
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* The checkpointing mechanism now properly restores LB
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boundaries (#4649). Release 4.2.0 introduced a regression
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where reloading LB populations would accidentally reset LB
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boundary flags.
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* The checkpointing mechanism now restores P3M and DipolarP3M
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solvers without triggering a re-tune (#4677). In previous
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releases, the checkpointing code would automatically re-tune
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these algorithms during a reload, causing tiny deviations in
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the forces that were problematic for trajectory
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reproducibility.
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* Brownian dynamics now integrates the rotational dynamics of
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rotatable particles whose position is fixed in 3D space
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(#4548).
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* Langevin dynamics now properly integrates particles with
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anisotropic friction (#4683, #4690).
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* A regression that caused virtual sites to incorrectly count
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their image box when crossing a periodic boundary has been
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fixed (#4564, #4707).
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* Particles can no longer be created or updated with a
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negative mass or a null mass (#4679).
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* Particles created without a user-specified type can now
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participate in reactions (#4589).
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* When a Monte Carlo displacement move is rejected, the
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original particle velocity is now restored (#4589).
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* Reaction methods now raise an exception when accidentally
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calling `method.reaction(steps=20)` instead of
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`method.reaction(reaction_steps=20)` (#4666). Since 4.2.0
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the `steps` argument was ignored, in which case the default
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value `reaction_steps=1` would used by the core. Note that
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in the next minor release of ESPResSo, the `reaction_steps`
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argument will be renamed to `steps`.
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* Reaction methods now rebuild the list of free particle ids
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every time `WidomInsertion::calculate_particle_insertion_potential_energy()`
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and `ReactionAlgorithm::do_reaction()` are called (#4609).
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This was needed to allow multiple concurrent reactions, as
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well as avoiding subtle bugs when both the user and a
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reaction method tried to create a new particle with an id
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that used to belong to a deleted particle.
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* When all particles are cleared, the reaction methods type
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map is now also cleared (#4645). In the past, it was
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possible to attempt a reaction on particles that had just
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been cleared from the system, which would raise an
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exception. This bug affected all ESPResSo releases since
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4.0.
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* The `System.part.pairs()` method now returns the correct
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particle pairs when particle ids aren't both contiguous and
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starting from 0 (#4628). The regression was introduced in
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release 4.2.0.
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* The auto-exclusions feature no longer adds spurious
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exclusions to particle ids in the range [1, distance]
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(#4654). This bug would potentially break the physics of the
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system and potentially raise an exception in a system with
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non-contiguous particle ids. This regression was introduced
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in release 2.2.0b.
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* The structure factor analysis code no longer double-counts
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particles when the same particle type is provided twice
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(#4534).
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* The minimal distance distribution analysis code no longer
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has an arbitrary cutoff distance when the simulation box is
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aperiodic (open boundaries); this would cause spurious
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artifacts to appear in the histogram at
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`r = np.sum(system.box_l)` when particles were further apart
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than this arbitrary distance (#4534).
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* The cluster analysis functions are now disabled for systems
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with Lees-Edwards periodic boundaries, since the cluster
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analysis position wrapping code doesn't properly handle the
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shear offset (#4698).
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* The chain analysis methods now raise an error when the
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number of chains or beads per chain is invalid (#4708).
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* The observable tests now longer rely on deprecated numpy
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options that were removed in numpy 1.24 (#4635).
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* The visualizer `*_arrows_type_materials` options now have an
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effect on arrow materials (#4686).
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* The visualizer exception handling mechanism has been made
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less brittle (#4686).
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* The visualizer no longer raises exception when the optional
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dependency `freeglut` isn't installed (#4691).
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* The visualizer can randomly freeze when using collision
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detection or bond breakage; a temporary workaround has been
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introduced that fixes the issue for simulations that use
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only 1 MPI rank (#4686).
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* The `__dir__()` method of script interface objects no longer
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raises an exception (#4674).
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* Compilation and testsuite issues involving missing or
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incorrect feature guards were addressed (#4562, #4648).
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* The build system no longer silently ignores invalid external
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feature definitions in `myconfig.hpp` and CMake files
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(#4608). This issue would only affect feature developers,
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as well as users of very old compilers, and would lead to
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ESPResSo builds missing features.
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Under the hood changes
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----------------------
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* The Clang 14 and AppleClang 14 compilers are now supported
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(#4601).
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* Several Clang 14 compiler diagnostics have been addressed
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(#4606).
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* Boost 1.81 and later versions are now supported (#4655).
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* Compiler errors on non-x86 architectures were addressed
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(#4538).
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* Test tolerances were adjusted for non-x86 architectures
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(#4708).
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* The pypresso script now prints a warning when running with
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MCA binding policy "numa" on NUMA architectures that are not
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supported in singleton mode by Open MPI 4.x (#4607).
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* The config file generator has been rewritten to properly
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handle external features and compiler errors (#4608).
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* Security hardening for GitHub Workflows (#4577, #4638) and
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Codecov (#4600).
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* Deployment of the user guide to GitHub Pages now relies on
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cloud providers to fetch JavaScript dependencies (#4656).
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- Removed upstreamed patches:
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- fix-broken-fft-check.patch
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- boost-1.74.patch
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- numpy-1.24.patch
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- rpath.patch
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- missing_size_t.patch
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- hdf5.patch
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- setuptools.patch
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-------------------------------------------------------------------
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Thu Jan 26 19:46:39 UTC 2023 - Jean-Noel Grad <jgrad@icp.uni-stuttgart.de>
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- added numpy-1.24.patch to fix the testsuite (see
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gh#espressomd/espresso#4635)
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-------------------------------------------------------------------
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Thu Sep 15 07:47:38 UTC 2022 - Guillaume GARDET <guillaume.gardet@opensuse.org>
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- Add upstream patch to fix test on aarch64:
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* fix-broken-fft-check.patch
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-------------------------------------------------------------------
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Tue Jul 19 19:40:59 UTC 2022 - Matej Cepl <mcepl@suse.com>
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- Update to 4.2.0:
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This is a feature release, i.e., new functionality is added
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to ESPResSo. New thermostats, cell systems and boundary
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conditions have been introduced to simulate systems with
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Stokesian Dynamics, Brownian Dynamics, strongly inhomogeneous
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particle sizes or translation-invariant shear flow. The
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interface underwent (non-silent) changes, therefore scripts
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will have to be slightly adapted. Most notably, particle
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access by id and particle slices have a new syntax, and
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electrostatic/magnetostatic layer correction and reaction
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methods have a different setup. All errors are also now
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emitted as Python exceptions and are recoverable with minimal
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effort. An additional focus of this release is the
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simplification of both the C++ core and the Python script
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interface to facilitate future extensions of ESPResSo. The
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testing of ESPResSo's functionality has been extended
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considerably. We recommend that this release be used for all
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production simulations. No further bug fix releases will be
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provided for the 4.1 line, and not all fixes are present in
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ESPResSo 4.1.4.
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Added functionality
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-------------------
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* `P3MGPU` now supports energy and pressure calculation via
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the CPU kernels (#4506).
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* `ELC` now works with `P3MGPU` (#4506).
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* The LB grid now supports slicing operations (#4195) and LB
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slices are equality comparable (#4268).
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* Lees-Edwards boundary conditions can be used for
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particle-based simulations (#4457). Lattice-Boltzmann
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support will be added in the 4.3.0 release.
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* The non-bonded energy of a single particle can be calculated
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(#4401).
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* The list of close neighbors of a single particle can be
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extracted (#4401).
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* Brownian Dynamics simulations can be carried out with the
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newly added Brownian integrator and Brownian thermostat
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(#1842).
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* Stokesian Dynamics simulations can be carried out with the
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newly added Stokesian integrator and Stokesian thermostat
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(#3790, #3987).
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* Bonded interactions can now be automatically broken when the
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bond length exceeds a critical value (#4456). This feature
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can be combined with collision detection to model reversible
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bonds (#4464).
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* A new cell system `HybridDecomposition` was introduced to
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speed up simulations with inhomogeneous particle interaction
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ranges (#4373).
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* Shapes can be merged into meta-shapes (#3493, #3538).
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* The `HollowConicalFrustum` can now be sliced open, made
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thick and rotated to model quarter pipes in any orientation
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(#4179). The main application is in the construction of
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complex microchannel geometries via `LBBoundaries`.
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* A parametric weight function was added to the DPD
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interaction (#3570).
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* H5MD output files now support a unit system (#3751).
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* H5MD output files now support custom specifications to
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control which particle and box properties to write to disk
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(#4480).
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* The `H5md` class is now checkpointable and usable in an
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interactive Python session (#3751).
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* MDAnalysis integration now provides bond information
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(#3801).
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- Give up on building on 32bit architectures (gh#espressomd/espresso#4537).
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- Fix rpath in provided libraries and shebang in pypresso.
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-------------------------------------------------------------------
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Sat Apr 16 00:24:21 UTC 2022 - Jean-Noel Grad <jgrad@icp.uni-stuttgart.de>
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- added rpath.patch to fix the failing Rpath checks (see
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boo#1198352)
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-------------------------------------------------------------------
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Sat Apr 16 00:19:40 UTC 2022 - Jean-Noel Grad <jgrad@icp.uni-stuttgart.de>
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- added hdf5.patch to fix builds with H5MD (see
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gh#espressomd/espresso#3543)
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-------------------------------------------------------------------
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Mon Jul 12 22:24:29 UTC 2021 - Christoph Junghans <junghans@votca.org>
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- added missing_size_t.patch, to workaround missing size_t (see
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gh#espressomd/espresso#4274)
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-------------------------------------------------------------------
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Tue May 11 09:29:24 UTC 2021 - Dominique Leuenberger <dimstar@opensuse.org>
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- Use openmpi4 on 'non-sle based systems' (aka Tumbleweed) (can't
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use unversioned openmpi, as hdf5-openmpi-devel would not exist).
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-------------------------------------------------------------------
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Thu Oct 29 15:42:42 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- added boost-1.74.patch to fix build with boost-1.74
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(gh#espressomd/espresso#3864)
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-------------------------------------------------------------------
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Tue Oct 20 19:03:28 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- Update to 4.1.4, see
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https://github.com/espressomd/espresso/blob/4.1.4/NEWS for
|
||
details
|
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-------------------------------------------------------------------
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Tue Sep 8 20:26:00 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- fix unversioned Obsoletes: statement
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-------------------------------------------------------------------
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Fri Aug 21 16:36:20 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- force the use of shared hdf5 by setting HDF5_USE_SHLIB
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-------------------------------------------------------------------
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Wed Jul 8 19:14:39 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- Update to 4.1.3, see
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https://github.com/espressomd/espresso/blob/4.1.3/NEWS for
|
||
details
|
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- drop 3427.patch - merged upstream
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-------------------------------------------------------------------
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Thu May 21 21:52:51 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- Require: the right hdf5 library
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-------------------------------------------------------------------
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Mon May 11 20:57:59 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- enable hdf5 support
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- python3-numpy & python3-h5md are needed at runtime
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-------------------------------------------------------------------
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Tue Jan 21 13:26:55 UTC 2020 - Christoph Junghans <junghans@votca.org>
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- add 3427.patch to fix tests on i586
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-------------------------------------------------------------------
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Wed Jan 15 23:35:14 CET 2020 - Matej Cepl <mcepl@suse.com>
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|
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- Update to 4.1.2:
|
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- The interface has not been changed between ESPResSo 4.1.1 and
|
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4.1.2.
|
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- General corrections and improvements:
|
||
- Remove correlation between the rotational noise and
|
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translational noise in the Langevin thermostat (#3355)
|
||
- Fix a bug that may cause the wrong temperature to be set by
|
||
the Langevin and DPD thermostats in the first time step
|
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after the system was altered from the Python level, e.g.,
|
||
by changing particles or interactions (#3341)
|
||
- Fix a bug that caused the DPD thermostat to generate an
|
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incorrect velocity distribution when used together with the
|
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Langevin thermostat (#3352)
|
||
- Fix a bug in MMM2D and ELC with potential boundary
|
||
conditions, where one of the correction factors was
|
||
over-counted resulting in wrong energies (#3310)
|
||
- Fix a bug that caused the wrong bonds to be deleted when
|
||
removing particles from the system (#3356)
|
||
- Fix an ambiguity in `ParticleSlice`: the values in the
|
||
square brackets refer to particle ids, not array indices
|
||
(#3367). This means the ill-defined syntax
|
||
`system.part[0:-1]` is no longer valid. See the User Guide
|
||
section on Setting up particles for more information.
|
||
- Remove the mass prefactor in the `ComForce` observable and
|
||
use the correct Particle ids in the
|
||
`ParticleAngularVelocities` and `ParticleBodyVelocities`
|
||
observables (#3380)
|
||
- Fix a rounding error that caused debug builds of ESPResSo
|
||
running with multiple MPI threads to crash when a particle
|
||
was placed exactly on the boundary between two cells
|
||
(#3377)
|
||
- Fix `espressomd.has_features()` for the corner case where
|
||
the list of all compiled-in features is passed as argument,
|
||
returning ``False`` instead of ``True`` (#3318)
|
||
- Refactor the random number generator code (#3349)
|
||
- Documentation and tutorials corrections and improvements:
|
||
- Improve documentation of Monte Carlo methods (#3254, #3330)
|
||
- Build system and platform-related corrections and
|
||
improvements:
|
||
- List all Python dependencies in `requirements.txt` with the
|
||
supported version numbers (#3300). Please note that most of
|
||
them are optional.
|
||
- Add `MPIEXEC_PREFLAGS` and `MPIEXEC_POSTFLAGS` to the
|
||
command lines of parallel tests (#3221)
|
||
- Add the `-oversubscribe` flag to the command lines of
|
||
parallel tests running with OpenMPI v2.X to avoid exiting
|
||
early from a Python test configured without `MAX_NUM_PROC`
|
||
on a machine with a hyperthreaded CPU where OpenMPI is
|
||
configured such that the number of threads cannot exceed
|
||
the number of cores (#3335)
|
||
- Refactor the CI, maintainer, Doxygen and pypresso shell
|
||
scripts to make them more portable and support filepaths
|
||
containing whitespaces (#3326, #3373)
|
||
- Fix a nvcc compiler warning on the empty config (#3329)
|
||
- Improved testing:
|
||
- Add a test for ELC and MMM2D using analytic expressions of
|
||
the force and energy (#3331)
|
||
- Sped-up seven Python tests (#3319)
|
||
- Fix a test that broke on s390x architectures with Fedora 31
|
||
(#3312)
|
||
- Fix tests that broke on i586 architectures with OpenSUSE
|
||
Tumbleweed (#3327, #3358)
|
||
|
||
-------------------------------------------------------------------
|
||
Fri Nov 15 16:24:45 UTC 2019 - Christoph Junghans <junghans@votca.org>
|
||
|
||
- Version bump to 4.1.1
|
||
* Restore checkpointing mechanism for the steepest descent and NPT
|
||
integrators, LB and NPT thermostats (#3245)
|
||
* Increase the minimum MPI version to 3.0; OpenMPI versions 1.6.5 and
|
||
lower are no longer supported (#3236)
|
||
* Fix `Integrator.set_isotropic_npt()`: remove the silent conversion of
|
||
the incorrect input parameter `direction=[0,0,0]` to `[1,1,1]` in the
|
||
core; the function now throws an exception for fixed-volume boxes;
|
||
this change is unlikely to break pypresso scripts since not providing
|
||
a value to `direction` or providing `[1,1,1]` were the two standard
|
||
ways to set up a box with all directions allowed to rescale (#3253)
|
||
* Fix `Integrator.set_vv()`: this function failed to set the velocity
|
||
Verlet integrator if the NPT integrator was active; this is now
|
||
resolved (#3274)
|
||
* Fix the random segmentation fault triggered by the removal of a
|
||
particle with a bond or a virtual site relationship to another
|
||
particle (#3288)
|
||
* Fix `system.part.writevtk()`: the function now writes down all
|
||
particles when using `types="all"` (#3290)
|
||
* Disable the deprecated and broken ENGINE shear torque calculation
|
||
feature; the feature will be completely removed from the core in
|
||
the upcoming 4.2 release (#3277)
|
||
* Fix unit conversion for the LB fluid viscosity (#3287)
|
||
|
||
|
||
-------------------------------------------------------------------
|
||
Tue Apr 30 18:06:33 UTC 2019 - Christoph Junghans <junghans@votca.org>
|
||
|
||
- Version bump to 4.0.2
|
||
*Corrections for bugs that may harm simulation results:
|
||
* A sign error in tabulated interactions was corrected such that
|
||
the force equals the negative gradient of the potential.
|
||
(#2519,2520)
|
||
* The flow field of the CPU lattice-Boltzmann implementation was
|
||
deleted when aspects of the molecular dynamics cell grid were
|
||
changed; E.g., when interactions, the skin or the parallelization
|
||
setup were changed. ESPResSo now terminates with an error, when this
|
||
happens. To avoid this, please setup the CPU lattice-Boltzmann after
|
||
all other aspects of the system. The GPU LB is not affected in the
|
||
4.0 release, but was affected in the current development branch.
|
||
(#2728, #2736)
|
||
* Corrected the force acting on LB Boundaries for the case of
|
||
agrid and density not equal to 1 (#2624).
|
||
* Corrected the cutoff calculation for the soft sphere interaction. In
|
||
the previous implementation, the offset parameter was ignored.
|
||
(#2505)
|
||
* The "three point coupling" of particles to the lattice-Boltzmann
|
||
method has been removed. While it works in most environments, for
|
||
some compilers the calculation gives wrong values. This is likely
|
||
caused by undefined behavior. A corrected implementation is
|
||
available in ESPResSo's development branch. It cannot be safely
|
||
backported to 4.0.2, because the code has diverged too far. (#2516,
|
||
#2517) Users who did not explicitly activate this coupling via
|
||
couple="3pt" are not affected.
|
||
* The velocity of existing particles was changed when setting or
|
||
changing the simulation time step (#2480)
|
||
* Further changes:
|
||
* Fixed the electrokinetic Python interface (#2486)
|
||
* Correction to the installation instructions for mac (#2510)
|
||
* Corrected file permissions (#2470)
|
||
* Minor corrections and extensions to the test suite (#2477, #2552)
|
||
* Fixed a dead-lock in the dipolar Barnes Hutt method on the GPU for
|
||
recent NVIDIA cards such as RTX 2080 (#2719).
|
||
* Restored Mayavi visualizer's API-compatibility with OpenGL
|
||
visualizer (#2751)
|
||
|
||
-------------------------------------------------------------------
|
||
Fri Jan 25 16:28:37 UTC 2019 - Christoph Junghans <junghans@votca.org>
|
||
|
||
- Version bump to 4.0.1
|
||
* Many small bugfixes
|
||
- Drop 2255.patch, 2259.patch and 2265.patch - merged upstream
|
||
|
||
-------------------------------------------------------------------
|
||
Fri Sep 28 23:13:13 UTC 2018 - Christoph Junghans <junghans@votca.org>
|
||
|
||
- added change from request #639007
|
||
- rename package to python3-espressomd
|
||
- install COPYING for all packages
|
||
- change license to GPL-3.0-or-later
|
||
- added sonum define
|
||
|
||
-------------------------------------------------------------------
|
||
Fri Sep 7 15:36:54 UTC 2018 - junghans@votca.org
|
||
|
||
- Version bump to 4.0.0
|
||
- Rename pacakge to python-espressomd
|
||
- Dropped 1830.patch - merged upstream
|
||
- Dropped doc package - under rework in 4.0.0
|
||
- New features:
|
||
- Reaction ensemble methods for the modelling of chemical reactions, including constant pH and Wang-Landau schemes.
|
||
- Polarisable particles via the Drude-oscillator scheme.
|
||
- Steepest-descent energy minimization scheme.
|
||
- Methods for active particles (swimmer_reaction, dipolar swimmers).
|
||
- GPU-accelerated P3M method for electrostatic interactions.
|
||
- GPU-accelerated direct summation and Barnes-Hutt schemes for dipolar interactions under open boundary conditions.
|
||
- Support for the electrostatic and magnetostatics method provided by the ScaFaCoS library.
|
||
- Immersed boundary method for soft immersed objects in an LB fluid.
|
||
- Virtual sites acting as inertialess tracers in an LB fluid usable as part of the immersed boundary method or independently.
|
||
- New bonded quartic and Coulomb interactions.
|
||
- Possibility to tune the skin parameter.
|
||
- Support for saving to the h5md file format for molecular dynamics data.
|
||
- Connection to the MD Analysis Python package.
|
||
- A rotate_system command was added, which rotates the particle positions around the system’s center of mass.
|
||
- Added 2255.patch to fix numpy issue on i586
|
||
- Added 2259.patch to fix numpy issue on big-endian platforms
|
||
- Added 2265.patch to fix test on i586
|
||
|
||
-------------------------------------------------------------------
|
||
Mon Feb 12 19:25:01 UTC 2018 - junghans@votca.org
|
||
|
||
- add 1830.patch to fix install
|
||
- update version 3.3.1+git20180203.f74064d
|
||
* many many small fixes
|
||
* support for newer cython
|
||
|
||
-------------------------------------------------------------------
|
||
Wed Oct 25 12:43:08 UTC 2017 - junghans@votca.org
|
||
|
||
- adapt to new openlmi package - source mpivars.h during build
|
||
|
||
-------------------------------------------------------------------
|
||
Wed Feb 1 10:36:28 UTC 2017 - adam.majer@suse.de
|
||
|
||
- use individual libboost-*-devel packages instead of boost-devel
|
||
|
||
-------------------------------------------------------------------
|
||
Thu Sep 29 13:46:20 UTC 2016 - jengelh@inai.de
|
||
|
||
- RPM group fixup
|
||
|
||
-------------------------------------------------------------------
|
||
Wed Aug 3 17:54:16 UTC 2016 - junghans@votca.org
|
||
|
||
- switched to cmake build-system
|
||
- build python module
|
||
- dropped header as they are for internal use only
|
||
- dropped pkg-config files as nothing depends on libs yet
|
||
- update version 3.3.1+git20160803.6ed0518.tar.gz
|
||
* overhaul of buildsystem
|
||
* many many small fixes
|
||
|
||
-------------------------------------------------------------------
|
||
Sun Jun 26 07:35:00 UTC 2016 - i@marguerite.su
|
||
|
||
- fix boo#985147
|
||
* there's a commit that removed redefinition of malloc and realloc
|
||
which fixed build for gcc 6. but it's too hard to cherry pick, so
|
||
update to the latest git version is a good idea
|
||
- there's no --without-mpi option left in configure.ac, so "-openmpi"
|
||
sub-package is meaningless now (everything has openmpi support)
|
||
and since there's no two main packages any more, "-common" sub-package
|
||
is also meaningless now (and it doesn't contains data), merged.
|
||
- add sub-package: "-devel", "libEspresso0", "libEspressoTcl0"
|
||
- add generate_headers.rb to gather those .hpp that're really used
|
||
into "-devel" sub-package
|
||
- create pkgconfig files
|
||
- add some texlive BuildRequires to build pdf documentation.
|
||
- update version 3.3.1+git20160622.6aa229c:
|
||
* added edge statistics for meshes used by object-in-fluid
|
||
* added pos_folded property
|
||
* Adapted simple LB tests to current interface.
|
||
* system.part.writevtk()
|
||
* redesigned exclusions and added slice input
|
||
* Scafacos: Add long range energy to correct place in energy data structure
|
||
* Correction to scafacos energy calculation: Check cutoff in near field contrib
|
||
* Scafacos: Sort out conditional compilation and cython includes
|
||
* Scafacos: methods shared between electrostatics and dipolar calculations
|
||
|
||
-------------------------------------------------------------------
|
||
Sun Nov 8 21:57:37 UTC 2015 - p.drouand@gmail.com
|
||
|
||
- Update to version 3.3.1
|
||
* A lot of changes; please read the NEWS file
|
||
|
||
-------------------------------------------------------------------
|
||
Tue Aug 12 03:44:16 UTC 2014 - junghans@votca.org
|
||
|
||
- version bumped to 3.3.0
|
||
- Highlights of this release include:
|
||
- Calculation of the electrokinetic equations via the ELECTROKINETICS feature,
|
||
- the Shan/Chen method for multi component lattice Boltzmann fluids,
|
||
- the P3M and MMM1D methods can now be computed on a GPU,
|
||
- ESPResSo now has a rudimentary Python interface.
|
||
For a complete list of the changes in the release, please refer to:
|
||
http://download.savannah.gnu.org/releases/espressomd/NEWS
|
||
|
||
-------------------------------------------------------------------
|
||
Fri Feb 7 17:41:18 UTC 2014 - junghans@votca.org
|
||
|
||
- build openmpi and non-mpi version
|
||
|
||
-------------------------------------------------------------------
|
||
Tue Feb 4 18:59:10 UTC 2014 - junghans@votca.org
|
||
|
||
- initial commit
|
||
|