This project is mirrored from https://github.com/espressopp/espressopp.git.
Pull mirroring updated .
- 12 Oct, 2020 1 commit
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Jakub Krajniak authored
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- 11 Oct, 2020 1 commit
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James Vance authored
Update Python code to work with Python 3
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- 10 Oct, 2020 3 commits
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Jakub Krajniak authored
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Jakub Krajniak authored
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Jakub Krajniak authored
* Update README.md and generate pipenv .env file * Update README.md Co-authored-by:
James Vance <vance@uni-mainz.de>
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- 08 Oct, 2020 1 commit
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Jakub Krajniak authored
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- 02 Oct, 2020 1 commit
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Jakub Krajniak authored
* Update examples to work with recent update to Py3 * Updated examples to work with changes in the code base * Updated other examples for integer division in python3 Co-authored-by:
James Vance <vance@uni-mainz.de>
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- 24 Sep, 2020 1 commit
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Christoph Junghans authored
Update DumpXTC for latest GROMACS version
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- 23 Sep, 2020 1 commit
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Jakub Krajniak authored
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- 22 Sep, 2020 1 commit
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Jakub Krajniak authored
provide gromacs/fileio/xtcio.h file
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- 21 Sep, 2020 1 commit
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Jakub Krajniak authored
Massive commit - migrate codebase to work with Py3 Co-authored-by:
James Vance <vance@uni-mainz.de>
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- 10 Jul, 2020 1 commit
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Jakub Krajniak authored
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- 22 Apr, 2020 3 commits
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Horacio Vargas authored
FIX: pdbreader according to pdb format, and updated pdb format reference
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hache authored
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- 20 Apr, 2020 2 commits
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Christoph Junghans authored
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hache authored
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- 19 Apr, 2020 4 commits
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Christoph Junghans authored
.travis.yml: clean up
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Christoph Junghans authored
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Christoph Junghans authored
.travis.yml: fix docker deploy
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Christoph Junghans authored
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- 18 Apr, 2020 1 commit
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Christoph Junghans authored
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- 14 Apr, 2020 3 commits
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Horacio Vargas authored
* ENH: HeSpaDDA updated the distribution of processors independent on the axis sequence X,Y,Z or Z,Y,X; among others * ENH: HeSPaDDA update procs allocator axis independent * ENH: HeSpaDDA updated/faster the distribution of processors * ENH: HeSpaDDA updates tests * ENH: HeSpaDDA updated tests and solved Int3D() or decomp.py * ENH: HeSpaDDA updated copyright and uncommented variables in tuneSkin * ENH: updated print statement when not using HeSpaDDA Co-authored-by:
Jakub Krajniak <563684+jkrajniak@users.noreply.github.com> Co-authored-by:
Christoph Junghans <junghans@votca.org>
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hache authored
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hache authored
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- 13 Apr, 2020 2 commits
- 12 Apr, 2020 1 commit
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hache authored
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- 10 Apr, 2020 1 commit
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hache authored
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- 05 Apr, 2020 4 commits
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Christoph Junghans authored
cmake: improve MPI detection
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Christoph Junghans authored
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Christoph Junghans authored
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Christoph Junghans authored
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- 05 Mar, 2020 1 commit
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Jakub Krajniak authored
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- 11 Feb, 2020 1 commit
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Christoph Junghans authored
* Update Dockerfile * Speedup verlet lists with exclusion * Turn off verlet list buffers in polymer_melt_tabulated since there are too few particles/cell * Update Dockerfile Co-authored-by:
James Vance <vance@uni-mainz.de>
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- 07 Feb, 2020 1 commit
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James Vance authored
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- 01 Feb, 2020 1 commit
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James Vance authored
* Vectorized verlet list rebuild and force calculation * Implemented rebuildPairs which must be called before running non-vectorized analysis * Added some lines for documentation * Added some lines for documentation * Removed some restrict and auto keywords not compatible with gcc * Added test for vectorization * Added/fixed documentation * Added cellAdjust signal * Added sample script showing vectorized LJ simulation * Reduced number of steps for vectorization test * Fixed errors with restrict on clang * Fixed errors with restrict on clang * Reduce Travis CI log file size by switching off deprecated declaration warnings * Reduce verlet_list_buffer test data * Revert "Reduce Travis CI log file size by switching off deprecated declaration warnings" This reverts commit 374b8244350b3cd63a22baf0979140674923e5d4. * Use camel case for C++ methods * Added labels for AOS and SOA, and simplified if block * Added separate test for AOS and SOA * Removed slower and obsolete parts of vectorized verlet list * Simplified if block in addition of particles to neighborList * Updated copyright year for vectorization source files * Minor cleanup * Reduce number of warnings emitted by gcc causing travis-ci log to exceed limit * Updated copyright
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- 07 Jan, 2020 1 commit
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James Vance authored
* Reduce time to perform verlet_list_buffer test * Updated copyright and license to files changed in PR 292
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- 06 Jan, 2020 1 commit
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James Vance authored
* Added onCellAdjust signal * Added onCellAdjust signal to DomainDecompositionAdress * Added timers to VerletList * Implemented verlet list rebuilds with buffers * Removed onCellAdjust signal * Added some documentation to verlet list * Use buffers in Verlet List by default * Added test and performance comparison for verlet_list_buffer * Consistent formatting and removed commented code * Use buffers for Verlet list rebuild by default * Removed need for 0 as first element of c_range
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- 20 Nov, 2019 1 commit
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Christoph Junghans authored
allow id>=0 for the first particle in chain analysis routines
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