mlund/faunus issues and pull requests

#443 - changed misspelled mininum to minimum in files

Pull Request - State: closed - Opened by IVinterbladh 10 months ago

#442 - Write state file for minimum system energy

Pull Request - State: closed - Opened by mlund 10 months ago
Labels: enhancement :muscle:

#441 - Tempering update

Pull Request - State: open - Opened by mlund 11 months ago
Labels: enhancement :muscle:

#440 - Save minimum energy configuration from `systemenergy` analysis

Pull Request - State: closed - Opened by mlund 11 months ago
Labels: enhancement :muscle:

#439 - Fix Github CI for C++20

Pull Request - State: closed - Opened by mlund 11 months ago - 1 comment
Labels: bug :bug:

#438 - added changes to master to tempering_update branch

Pull Request - State: closed - Opened by IVinterbladh 11 months ago

#437 - Update cmake.yml

Pull Request - State: closed - Opened by mlund 12 months ago

#436 - Current CI run failures

Issue - State: closed - Opened by mbargull about 1 year ago - 4 comments

#435 - Use upstream ruamel.yaml instead of ruamel_yaml

Pull Request - State: closed - Opened by mbargull about 1 year ago - 2 comments

#434 - added Random slump parameter for tempering

Pull Request - State: closed - Opened by IVinterbladh over 1 year ago

#433 - Update .zenodo.json with contributor

Pull Request - State: closed - Opened by IVinterbladh over 1 year ago

#432 - Updated documentation about multipole analysis

Pull Request - State: closed - Opened by IVinterbladh over 1 year ago

#431 - Gibbs ensemble: matter exchange

Pull Request - State: closed - Opened by mlund over 1 year ago
Labels: enhancement :muscle:

#430 - Gibbs ensemble: volume exchange

Pull Request - State: closed - Opened by mlund over 1 year ago
Labels: enhancement :muscle:

#428 - SIMD enhanced `std::lower_bound`

Issue - State: closed - Opened by mlund over 1 year ago
Labels: enhancement :muscle:

#427 - Discrete angle integration

Pull Request - State: closed - Opened by mlund over 1 year ago
Labels: enhancement :muscle:

#426 - Use cmake 3.24

Pull Request - State: closed - Opened by mlund over 1 year ago

#425 - Add VSC dev container config files

Pull Request - State: closed - Opened by mlund over 1 year ago
Labels: enhancement :muscle:

#424 - Update minimum cmake version stated in manual

Pull Request - State: closed - Opened by SHervoe-Hansen almost 2 years ago - 2 comments
Labels: fix :wrench:

#423 - Upgrade nanobench from v3 to v4

Pull Request - State: closed - Opened by mlund almost 2 years ago
Labels: enhancement :muscle:

#422 - Rename namespace and base classes

Pull Request - State: closed - Opened by mlund almost 2 years ago
Labels: code quality :gear:

#421 - Custom group to group pair-potential

Pull Request - State: closed - Opened by mlund almost 2 years ago
Labels: enhancement :muscle:

#420 - Table cleanup

Pull Request - State: closed - Opened by mlund almost 2 years ago

#419 - Fix speciation moves for parallel tempering

Pull Request - State: closed - Opened by mlund almost 2 years ago
Labels: bug :bug:, enhancement :muscle:

#418 - Add minimum distance calculation to GroupMatrix analysis

Pull Request - State: closed - Opened by mlund over 2 years ago
Labels: enhancement :muscle:

#417 - Ewald summation in metallic slit

Pull Request - State: open - Opened by mlund over 2 years ago
Labels: enhancement :muscle:

#416 - Group matrix analysis

Pull Request - State: closed - Opened by mlund over 2 years ago
Labels: enhancement :muscle:

#415 - Add policy to swap PSC patch information only

Pull Request - State: closed - Opened by mlund over 2 years ago
Labels: enhancement :muscle:

#414 - Refactor debye length input

Pull Request - State: closed - Opened by mlund over 2 years ago
Labels: enhancement :muscle:

#413 - Fix failing SASA python test

Pull Request - State: closed - Opened by mlund over 2 years ago
Labels: fix :wrench:

#412 - Failing unittest for SASA hamiltonian

Issue - State: closed - Opened by mlund over 2 years ago
Labels: bug :bug:

#411 - Build using C++20

Pull Request - State: closed - Opened by mlund over 2 years ago

#410 - Speciation refactoring

Pull Request - State: closed - Opened by mlund over 2 years ago
Labels: enhancement :muscle:, code quality :gear:

#409 - Displacement analysis

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: enhancement :muscle:

#408 - Resurrection of Patchy Sphero-cylinders

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: enhancement :muscle:, code quality :gear:

#407 - Add analysis to save penalty function to disk

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: enhancement :muscle:

#406 - Quadratic charge move

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: enhancement :muscle:

#405 - Smart Monte Carlo refactoring

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: enhancement :muscle:, code quality :gear:

#404 - Update mass centers upon speciation moves

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: fix :wrench:

#403 - Harmonic bond breaking on Serine phosphorylation reaction

Issue - State: closed - Opened by directysj almost 3 years ago - 6 comments
Labels: bug :bug:, question :sos:

#402 - Xtc selection refactor

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: code quality :gear:, fix :wrench:

#401 - Density refactor

Pull Request - State: closed - Opened by mlund almost 3 years ago
Labels: code quality :gear:, fix :wrench:

#400 - Minor shift towards std::string_view

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: code quality :gear:

#399 - Add SASA analysis

Pull Request - State: closed - Opened by Smutekj about 3 years ago
Labels: enhancement :muscle:

#398 - Use MPL library for MPI handling

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: enhancement :muscle:, code quality :gear:

#397 - Sasa celllist

Pull Request - State: closed - Opened by Smutekj about 3 years ago - 1 comment
Labels: enhancement :muscle:

#396 - Added sasa class and SASAEnergy class

Pull Request - State: closed - Opened by Smutekj about 3 years ago - 4 comments

#395 - fixes bug when relative time was not written to out.json when using n…

Pull Request - State: closed - Opened by Smutekj about 3 years ago
Labels: fix :wrench:

#394 - Parallel temper partner policy

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: enhancement :muscle:

#393 - Expand python bindings

Pull Request - State: open - Opened by mlund about 3 years ago
Labels: enhancement :muscle:

#392 - Refactor Group class

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: code quality :gear:

#391 - Rename variables and functions in Space

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: code quality :gear:

#390 - Cleanup core.h and core.cpp

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: enhancement :muscle:, code quality :gear:

#388 - Unsigned integers for particle/group index in space

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: code quality :gear:

#387 - Refactor Average class

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: enhancement :muscle:, code quality :gear:

#386 - Use strongly typed enums in Geometry namespace

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: code quality :gear:

#385 - Add fixed upper limit for pair energy storage

Pull Request - State: closed - Opened by mlund about 3 years ago
Labels: enhancement :muscle:

#381 - Enable for constant interval moves

Pull Request - State: closed - Opened by mlund over 3 years ago

#380 - CPM CMake dependency handling

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:

#379 - Electricpotential analysis

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:

#376 - Refactor AAM, GRO, PQR, PDB, XYZ input and output

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:, code quality :gear:

#375 - Xyzfile syntax check

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:

#370 - Make group cutoff conform with manual

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: fix :wrench:

#369 - PCG random number generator

Pull Request - State: closed - Opened by mlund over 3 years ago - 1 comment
Labels: enhancement :muscle:

#368 - Bonded forces MEGA update

Pull Request - State: closed - Opened by SHervoe-Hansen over 3 years ago - 5 comments
Labels: enhancement :muscle:

#367 - Add force method to custom pair-potential

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:

#366 - Parallel energy accumulator

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:

#365 - Add force support for `PeriodicDihedral`

Pull Request - State: closed - Opened by SHervoe-Hansen over 3 years ago - 3 comments
Labels: enhancement :muscle:, code quality :gear:

#363 - Add force support for `HarmonicTorsion`

Pull Request - State: closed - Opened by mlund over 3 years ago - 11 comments
Labels: enhancement :muscle:, code quality :gear:

#362 - Bonddata refactor

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: code quality :gear:

#361 - Make faunus.cpp readable

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: code quality :gear:

#360 - Fix empty error message from Hamiltonian

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: bug :bug:

#359 - Stabilise build

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: fix :wrench:

#358 - Particle energy histogram

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:, feature request

#357 - Error while building and installing Faunus 2.4.2 or master version

Issue - State: closed - Opened by directysj over 3 years ago - 13 comments
Labels: bug :bug:

#356 - Energy refactor

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: code quality :gear:

#355 - Error while building from source code of Faunus 2.4.1

Issue - State: closed - Opened by directysj over 3 years ago - 2 comments
Labels: bug :bug:

#354 - Add `copy_policy` to conformation swap move

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: enhancement :muscle:

#353 - Analysis cleanup

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: code quality :gear:

#352 - Lnps

Pull Request - State: closed - Opened by gitesei over 3 years ago
Labels: enhancement :muscle:

#351 - Add base class for perturbation analysis

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: code quality :gear:

#350 - Virtualtrans refactor

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: code quality :gear:

#349 - Fix failing unittests

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: fix :wrench:

#348 - Refactor penalty energy and reaction coordinates

Pull Request - State: closed - Opened by mlund over 3 years ago
Labels: code quality :gear:

#347 - Refactor from_json for AtomData vector

Pull Request - State: closed - Opened by rc83 almost 4 years ago
Labels: code quality :gear:

#346 - Add a generic cell list implementation

Pull Request - State: closed - Opened by rc83 almost 4 years ago
Labels: enhancement :muscle:

#343 - Refactor ConfigurationSwap move

Pull Request - State: closed - Opened by mlund almost 4 years ago
Labels: code quality :gear:

#341 - Use Conan for dependency handling

Pull Request - State: closed - Opened by mlund almost 4 years ago - 1 comment
Labels: enhancement :muscle:

#327 - Allow cuboids in scattering analysis

Pull Request - State: closed - Opened by mlund about 4 years ago - 1 comment
Labels: enhancement :muscle:

#326 - Conformation id histogram analysis

Pull Request - State: closed - Opened by rc83 about 4 years ago

#325 - Enable Intel Threading Building Blocks

Pull Request - State: closed - Opened by mlund about 4 years ago
Labels: enhancement :muscle:

#324 - Respect active particles in Langevin Dynamics

Pull Request - State: closed - Opened by mlund over 4 years ago
Labels: bug :bug:

#322 - Move unittests to cpp files

Pull Request - State: closed - Opened by mlund over 4 years ago
Labels: code quality :gear:

#319 - Separate cmake directory

Pull Request - State: closed - Opened by mlund over 4 years ago
Labels: enhancement :muscle:, code quality :gear:

#315 - Refactor structure loading policy

Pull Request - State: closed - Opened by mlund over 4 years ago
Labels: code quality :gear:

#313 - Yukawa shift

Pull Request - State: closed - Opened by mlund over 4 years ago

#310 - Refactor widom analysis

Pull Request - State: closed - Opened by mlund over 4 years ago
Labels: bug :bug:, code quality :gear:

#305 - Error running example langevin_lj.yml

Issue - State: closed - Opened by udayardahal over 4 years ago - 19 comments
Labels: bug :bug:, question :sos:

#301 - Splining of Yukawa fails

Issue - State: closed - Opened by mlund over 4 years ago - 1 comment
Labels: bug :bug:

#300 - Fix speciation check for full or empty groups

Pull Request - State: closed - Opened by mlund over 4 years ago - 2 comments
Labels: bug :bug:, fix :wrench:

GitHub / mlund/faunus issues and pull requests