Code

Add plugin for extended sampling#231

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HomesGH wants to merge 83 commits intomasterls1mardyn/ls1-mardyn:masterfrom chemPot_samplingls1mardyn/ls1-mardyn:chemPot_samplingCopy head branch name to clipboard

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Commits on Feb 25, 2022

• First version of direct sampling of chemical potential

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Commits on Mar 1, 2022

• Fixes in ChemPotSampling

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  b69d4a0

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• Fixes in chem. pot. sampling

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• Fixes in DriftCtrl; Re-enable drift control in all directions

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• Get rid of comparison warning

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• Add temperature sampling including drift

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Commits on Mar 2, 2022

• Add documentation and fixes

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Commits on Mar 3, 2022

• Minor changes for improved usability

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  a6ffa33

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• Fix in ChemPotSampling

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• Add documentation

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Commits on Mar 4, 2022

• Fix to avoid zero-division

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• Fix to have at least one test particle per direction and process

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Commits on Mar 9, 2022

• Add documentation of getEnergy() method

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• Fix in MMPLD writer to get correct max. number of time steps

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  3fb1fc5

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• Add possibility to use random insertion and sample every nth step; Fix regarding getEnergy() which should be called in afterForces method

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  c02c78a

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• Get rid of warning

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  f6853bb

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• Clean up and restructuring; include OPENMP

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Commits on Mar 10, 2022

• Fix in chemical potential sampling

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• Minor improvements in DriftCtrl

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  84debc3

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• Add python script to calculate shear viscosity for LJTS using Lautenschlaeger correlatoin

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• Get rid of LGTM python warning

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Commits on Mar 11, 2022

• Changes in the implementation of the PeTS to get chemical potential (ms2) directly

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• Merge branch 'chemPot_sampling' of https://github.com/ls1mardyn/ls1-mardyn into chemPot_sampling

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Commits on Mar 14, 2022

• Add function to convert gibbs free energy values

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• Add checks to prevent invalid operations

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Commits on Mar 15, 2022

• Abort simulation if xml-includes were not found

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• Get rid of LGTM warning

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Commits on Mar 21, 2022

• Add debug output

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• Merge branch 'chemPot_sampling' of https://github.com/ls1mardyn/ls1-mardyn into chemPot_sampling

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Commits on Mar 25, 2022

• Extended plugin to sample all relevant data

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• Minor fixes in sampling plugin

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Commits on Mar 28, 2022

• Fix in DriftCtrl to use velocities instead of momenta

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Commits on Mar 29, 2022

• Fix in DriftCtrl to work with all components (cid=0)

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  20ef5cc

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• Make stop work for RegionSampling; Clearify output in MettDaemon

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• Include git information in executable as it was done with cmake

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  922f1df

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• Extend and improve sampling of profile data

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• Enable direct sampling of energy flux when using the legacy cell processor

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Commits on Apr 1, 2022

• Add calculation of all virial elements using vectorization

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• Add sampling of higher moments

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  2301ed8

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• Add possibility to specify direction of DriftCtrl

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• Update version file if commit hash changed

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  8bbb9b2

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• Fix in full virial calculation with vectorization

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  9504d41

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• Remove debug output

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Commits on Apr 5, 2022

• Fixes for extended virial calculation

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Commits on Apr 6, 2022

• Minor fixes in ExtendedSampling

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  04dc4a5

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Commits on Apr 12, 2022

• Extension and fix of sampling of higher moments

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  4beadf0

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• Realize suggested changes

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  6e71b7a

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• Minor fixes in ExtendedSampling plugin

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  aba3e78

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• Minor fixes in ExtendedSampling plugin

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  667ab7d

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• Implement suggested changes

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Commits on Apr 13, 2022

• Fix error in shared pointer in ExtendedSampling plugin

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Commits on Apr 18, 2022

• Add range specification to gamma writer

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  db559d1

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• Fixes in GammaWriter and sampling of all components as one

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  f208b49

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• Fix in MettDeamon and EPS regarding output

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Commits on May 5, 2022

• Add method to get upot correction per molecule; Fixes

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Commits on May 25, 2022

• Add documentation of ExtendedProfileSampling plugin

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Commits on Jun 2, 2022

• Add unit test for ExtendedSampling plugin and fix some warnings

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Commits on Jun 22, 2022

• Consider sample in EPS only if enough particles

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  1b6d9e4

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• Add sampling of massflux and fix in force sampling

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Commits on Aug 16, 2022

• Fixes in ESP, TemperatureControl and DriftControl

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Commits on Aug 19, 2022

• Fix sampling of chem. pot. for LRC

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  e9f4a41

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Commits on Oct 24, 2022

• Fix in EPS plugin for multi-atom molecules

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• Merge remote-tracking branch 'origin/master' into chemPot_sampling

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Commits on Nov 7, 2022

• Fix in GammaWriter

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• Merge remote-tracking branch 'origin/master' into chemPot_sampling

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Commits on Jan 18, 2023

• Fix in HigherMoments of EPS

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Commits on Jan 24, 2023

• Merge remote-tracking branch 'origin/master' into chemPot_sampling

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Commits on Feb 23, 2023

• Fix in sampling of higher moments

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Commits on Apr 12, 2023

• Add orientation angle to sampling

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  c0e4044

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• Merge branch 'chemPot_sampling' of https://github.com/ls1mardyn/ls1-mardyn into chemPot_sampling

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Commits on Apr 13, 2023

• Fix default of Quaternions (which was not normalized)

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Commits on Apr 14, 2023

• Change orientation from angle to order parameter

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Commits on Apr 18, 2023

• Fix regarding quaternions

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  d738d77

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• Normalize quaternions in test input files

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Commits on Apr 19, 2023

• Normalize quaternions during read

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  20976e2

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• Add script to run validation tests

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Commits on Oct 18, 2023

• Merge branch 'master' into chemPot_sampling

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  1444f41

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• Add std::

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• Performance improvements

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  9d9dd0e

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Commits on Oct 19, 2023

• Fix in ExtProfileSampling

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  07acfdc

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• Minor fixes

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  c3affd0

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• Fix in EPS

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  334a32d

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Commits on Oct 20, 2023

• Fix in higher moments and unit test

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