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0613790b6b
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support having the keyword special multiple times after pair in pair_modify
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2020-01-29 17:23:11 -05:00 |
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0d0c5e2961
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make KOKKOS and KSPACE FFT3d code more consistent and remove redundant code
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2020-01-29 16:37:29 -05:00 |
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ccd395fdd8
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remove dead code
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2020-01-29 14:34:03 -05:00 |
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5962e880d4
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remove some unneeded backslash escapes
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2020-01-29 14:33:36 -05:00 |
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426ca97aa6
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correct bug introduced in previous commit
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2020-01-29 17:53:10 +01:00 |
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1e7f09bded
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removing deprecated functions in log comment
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2020-01-29 17:50:56 +01:00 |
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60b9627657
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one missing example
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2020-01-29 17:48:58 +01:00 |
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c855bbb6bf
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Merge branch 'master' into adaptglok
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2020-01-29 11:42:25 -05:00 |
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6bd23f4909
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New example folder for fire
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2020-01-29 17:31:20 +01:00 |
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668feb22b5
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Merge pull request #1859 from giacomofiorin/colvars-update
Update Colvars library to version 2020-01-27
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2020-01-28 16:01:59 -05:00 |
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9427fc50a5
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Update Colvars library to version 2020-01-27
One new feature (arithmetic path variables) and several smaller enhancements
or bugfixes.
Fix error check when loading an old state file
https://github.com/Colvars/colvars/pull/317
Get default values for grid boundaries when available
https://github.com/Colvars/colvars/pull/310
Allow redefining existing index groups (warn when this happens)
https://github.com/Colvars/colvars/pull/302
Simplified replica communication syntax in metadynamics
https://github.com/Colvars/colvars/pull/301
Obtain the bias_energy for ABF biases
https://github.com/Colvars/colvars/pull/294
Fix reading path file with vector CVCs
https://github.com/Colvars/colvars/pull/288
Fix segfault at deleting CVBasedPath
https://github.com/Colvars/colvars/pull/286
Parrinello's (arithmetic) pathCV in CV space
https://github.com/Colvars/colvars/pull/274
Fix race condition when starting a bundle of walkers
https://github.com/Colvars/colvars/pull/279
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2020-01-28 14:15:05 -05:00 |
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e9b6824e11
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correct spelling
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2020-01-28 16:27:19 +01:00 |
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a3d10d537c
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Updated documentation
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2020-01-28 16:03:49 +01:00 |
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197ba62cd9
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Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
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2020-01-28 14:51:23 +01:00 |
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5eef3b1828
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Merge pull request #1855 from akohlmey/remove-txt-files
Remove txt sources of rst files from doc folder
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2020-01-27 12:04:37 -05:00 |
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99cfc9e668
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small documentation tweak
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2020-01-27 11:17:08 -05:00 |
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795f2fd894
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properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
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2020-01-27 11:00:57 -05:00 |
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ec381964e4
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Merge branch 'master' into remove-txt-files
# Conflicts:
# doc/src/Build_settings.rst
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2020-01-24 21:32:24 -05:00 |
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4134d7fddd
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Merge pull request #1854 from akohlmey/next_patch_release
Update version string for the next patch release
patch_24Jan2020
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2020-01-24 20:58:03 -05:00 |
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da35840cd9
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Merge pull request #1520 from stanmoore1/fft
Add threaded FFTs to the KOKKOS package
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2020-01-24 18:21:33 -05:00 |
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9d333c351a
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Small clarification to kspace_style.rst
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2020-01-24 14:42:40 -07:00 |
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669980388a
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Merge branch 'fft' of ssh://github.com/stanmoore1/lammps into fft
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2020-01-24 14:33:31 -07:00 |
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76aaf16c66
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Add check for FFT_FFTW_THREADS and turn off MKL threads for now
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2020-01-24 14:30:11 -07:00 |
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e9d4823d71
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Add cuFFT to Makefile.lassen_kokkos and generalize MPI path
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2020-01-24 13:56:00 -07:00 |
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0302c0ba24
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correct malformed tables
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2020-01-24 12:30:15 -05:00 |
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c9cc13c2a6
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add mpi4py url and expand/update the python with MPI introduction
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2020-01-24 11:27:43 -05:00 |
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899a654161
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Merge branch 'master' into user-cgdna
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2020-01-24 14:21:55 +00:00 |
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23febc7101
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Increased tolerance for fatal error in FENE bond argument
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2020-01-24 14:19:18 +00:00 |
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fa4d9ff0d8
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remove automatic translation of .txt to .rst and references to txt folder
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2020-01-23 16:56:41 -05:00 |
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daa5efe1fd
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remove .txt doc sources
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2020-01-23 16:53:11 -05:00 |
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72d8bea459
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remove backslash escapes for underscore in doc references
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2020-01-23 16:52:38 -05:00 |
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cb5138a335
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update version string for the next patch release
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2020-01-23 12:00:33 -05:00 |
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f14b200b6a
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correct KOKKOS FFT output for CMake summary one more time
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2020-01-23 00:27:00 -05:00 |
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df23460e18
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-23 00:22:38 -05:00 |
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958b8d96a9
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expand explanations about setting the python version for the python wrapper
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2020-01-23 00:14:44 -05:00 |
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204fb6f7ed
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fix issue with standalone anchor_check
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2020-01-22 23:51:53 -05:00 |
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30444b344b
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Merge pull request #1853 from akohlmey/collected-small-changes
Collected small changes and bugfixes for the next patch release
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2020-01-22 17:25:03 -05:00 |
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8096a78340
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Merge pull request #1852 from vklip/bugfix-gjf
Add unit conversion in setup() in fix_langevin.cpp
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2020-01-22 17:22:01 -05:00 |
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949d7608ba
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Merge pull request #1811 from brycelelbach/bug/missing_execution_space_qualifiers
Fix mismatches in CUDA execution space qualifiers between declarations and definitions.
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2020-01-22 17:10:11 -05:00 |
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c126df4f79
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update KOKKOS FFT status message in CMake summary
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2020-01-22 17:08:58 -05:00 |
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5488efbc03
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fix typo, update maintainer.
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2020-01-22 17:00:10 -05:00 |
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53554fdb84
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add -DFFT_CUFFT for KOKKOS only when KISSFFT is not selected
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2020-01-22 16:56:12 -05:00 |
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70731468df
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include "pppm.h" last so that necessary KOKKOS config define is available
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2020-01-22 16:32:32 -05:00 |
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9d06430894
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Merge pull request #603 from jrgissing/Ncreate_atoms
add exactly N particles to available lattice points
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2020-01-22 15:36:54 -05:00 |
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61ddf9bcd8
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undo accidental edit of KOKKOS cuda mpi makefile
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2020-01-22 15:32:00 -05:00 |
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70b9a060dc
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add missing #endif
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2020-01-22 15:26:34 -05:00 |
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9a27aa4e9e
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-22 15:21:08 -05:00 |
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dfda8b5ce6
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fix up LMP_FFT_LIB for reporting FFT lib in use for KOKKOS with CUDA logic
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2020-01-22 15:18:59 -05:00 |
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40e0e78abd
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import template atom ID check from PR #1822
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2020-01-22 15:02:55 -05:00 |
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bb024bc077
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add call to KSpace::two_charge() that was overlooked
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2020-01-22 14:46:57 -05:00 |
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