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Merge remote-tracking branch 'upstream/lammps-icms' into…
f876973bcccb
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Authored by Richard Berger <richard.berger@temple.edu> on Jun 8 2016, 20:26.

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Merge remote-tracking branch 'upstream/lammps-icms' into improved_python_interface

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Committed
Richard Berger <richard.berger@temple.edu>Jun 8 2016, 20:26
Pushed
jungeOct 6 2016, 16:49
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rLAMMPS4ede8dfa621f: Merge remote-tracking branch 'upstream/lammps-icms' into…
rLAMMPSffc7fbcbd456: more dead code and some whitespace cleanup
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Richard Berger <richard.berger@temple.edu> committed rLAMMPSf876973bcccb: Merge remote-tracking branch 'upstream/lammps-icms' into… (authored by Richard Berger <richard.berger@temple.edu>).Jun 8 2016, 20:26

Merged Changes

This commit merges a very large number of changes. Only the first 50 are shown.
CommitAuthorDetailsCommitted
ffc7fbcbd456Axel Kohlmeyer
more dead code and some whitespace cleanup 
Jun 8 2016
01e94eca9085Axel Kohlmeyer
remove dead code 
Jun 8 2016
539e7f2030d9Axel Kohlmeyer
correct fix ehex to be compatible with -DLAMMPS_BIGBIG 
Jun 8 2016
4c611fb1d0cbAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 8 2016
3103b9824784Axel Kohlmeyer
fix a typo and clear up some wording as mentioned in PR #80 
Jun 8 2016
7e57e0d83407Axel Kohlmeyer
update QM/MM coupling interface to the current state of quantum espresso 
Jun 8 2016
6709e70d18c1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15154 f3b2605a-c512-4ea7… 
Jun 7 2016
d84b73a6b036sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15153 f3b2605a-c512-4ea7… 
Jun 7 2016
3497d6382cd2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15151 f3b2605a-c512-4ea7… 
Jun 7 2016
ab7e896a76dbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15150 f3b2605a-c512-4ea7… 
Jun 7 2016
0129ff9696c7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15149 f3b2605a-c512-4ea7… 
Jun 7 2016
b5abf9342bc2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15148 f3b2605a-c512-4ea7… 
Jun 7 2016
0288bdba408dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15147 f3b2605a-c512-4ea7… 
Jun 7 2016
2f225bbc3a6bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15146 f3b2605a-c512-4ea7… 
Jun 7 2016
f3d5260813c9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15145 f3b2605a-c512-4ea7… 
Jun 7 2016
a5fef35ebd99sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15144 f3b2605a-c512-4ea7… 
Jun 7 2016
b107958e8097sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15143 f3b2605a-c512-4ea7… 
Jun 7 2016
7a51ae13118esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15142 f3b2605a-c512-4ea7… 
Jun 7 2016
214e8876c01fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15141 f3b2605a-c512-4ea7… 
Jun 7 2016
8b17319fceb5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15140 f3b2605a-c512-4ea7… 
Jun 7 2016
84514d345b69sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15139 f3b2605a-c512-4ea7… 
Jun 7 2016
c3f0833b48efsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15138 f3b2605a-c512-4ea7… 
Jun 7 2016
8a7fb8e7e03asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15137 f3b2605a-c512-4ea7… 
Jun 7 2016
1afe415c079esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15135 f3b2605a-c512-4ea7… 
Jun 7 2016
c8c29cb08459sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15134 f3b2605a-c512-4ea7… 
Jun 7 2016
27d7c598bf7asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15133 f3b2605a-c512-4ea7… 
Jun 7 2016
9c5655db7c48sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15130 f3b2605a-c512-4ea7… 
Jun 7 2016
d1428accee11sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15129 f3b2605a-c512-4ea7… 
Jun 7 2016
0f5dcedee106sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15128 f3b2605a-c512-4ea7… 
Jun 7 2016
78c0df7de297sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15127 f3b2605a-c512-4ea7… 
Jun 7 2016
22fe6d52902esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15126 f3b2605a-c512-4ea7… 
Jun 7 2016
a8ae4fa419ccsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15125 f3b2605a-c512-4ea7… 
Jun 7 2016
7c55da3879cfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15124 f3b2605a-c512-4ea7… 
Jun 7 2016
63c80930f1cesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15123 f3b2605a-c512-4ea7… 
Jun 7 2016
946de18d47besjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15122 f3b2605a-c512-4ea7… 
Jun 7 2016
59497c1076c7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15121 f3b2605a-c512-4ea7… 
Jun 7 2016
7cb2b01ebd97sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15120 f3b2605a-c512-4ea7… 
Jun 7 2016
9fbe66667723sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15119 f3b2605a-c512-4ea7… 
Jun 7 2016
2927a9aee1f3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15118 f3b2605a-c512-4ea7… 
Jun 7 2016
97ae23af75e5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15117 f3b2605a-c512-4ea7… 
Jun 7 2016
78c5aafccf4fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15116 f3b2605a-c512-4ea7… 
Jun 7 2016
930e2aa033eesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15115 f3b2605a-c512-4ea7… 
Jun 7 2016
6030c2991468Axel Kohlmeyer
Merge branch 'lammps-icms' of https://github.com/mabau/lammps into merge-pull-78 
Jun 7 2016
34bf28cce05cMartin Bauer
Another Python3 compatibility fix 
Jun 7 2016
0da319c57007Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 7 2016
8a90e44c0965Axel Kohlmeyer
fix typo (missing ;). 
Jun 7 2016
c3cc03e12ffcAxel Kohlmeyer
fix issue in balance command where file output has to come over subbox update 
Jun 7 2016
34111922f075sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15113 f3b2605a-c512-4ea7… 
Jun 7 2016
c2cca5dd622fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15112 f3b2605a-c512-4ea7… 
Jun 7 2016
921133d65d0bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15110 f3b2605a-c512-4ea7… 
Jun 7 2016

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Abench/log.lj.serial-opt
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Ddoc/html/accelerate_cuda.html
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Mdoc/html/pair_gauss.html
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Mdoc/html/pair_gromacs.html
Mdoc/html/pair_hbond_dreiding.html
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Mdoc/html/pair_lj.html
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Mdoc/html/searchindex.js
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Asrc/USER-DPD/pair_exp6_rx.h
Psrc/USER-DPD/pair_multi_lucy.cpp
Copied to src/USER-DPD/pair_multi_lucy_rx.cpp
Psrc/USER-DPD/pair_multi_lucy_rx.cpp
Copied from src/USER-DPD/pair_multi_lucy.cpp
Asrc/USER-DPD/pair_multi_lucy_rx.h
Psrc/USER-DPD/pair_table_rx.cpp
Copied from src/pair_table.cpp
Asrc/USER-DPD/pair_table_rx.h
Msrc/USER-EFF/fix_nph_eff.cpp
Msrc/USER-EFF/fix_npt_eff.cpp
Msrc/USER-EFF/fix_nvt_eff.cpp
Msrc/USER-EFF/fix_nvt_sllod_eff.cpp
Msrc/USER-INTEL/fix_npt_intel.cpp
Msrc/USER-INTEL/fix_nvt_intel.cpp
Msrc/USER-INTEL/fix_nvt_sllod_intel.cpp
Msrc/USER-MISC/README
Dsrc/USER-MISC/fix_ave_spatial_sphere.cpp
Dsrc/USER-MISC/fix_ave_spatial_sphere.h
Msrc/USER-OMP/fix_nph_asphere_omp.cpp
Msrc/USER-OMP/fix_nph_omp.cpp
Msrc/USER-OMP/fix_nph_sphere_omp.cpp
Msrc/USER-OMP/fix_nphug_omp.cpp
Msrc/USER-OMP/fix_npt_asphere_omp.cpp
Msrc/USER-OMP/fix_npt_omp.cpp
Msrc/USER-OMP/fix_npt_sphere_omp.cpp
Msrc/USER-OMP/fix_nvt_asphere_omp.cpp
Msrc/USER-OMP/fix_nvt_omp.cpp
Msrc/USER-OMP/fix_nvt_sllod_omp.cpp
Msrc/USER-OMP/fix_nvt_sphere_omp.cpp
Msrc/USER-OMP/fix_omp.cpp
Msrc/USER-REAXC/pair_reax_c.cpp
Msrc/USER-TALLY/compute_force_tally.cpp
Msrc/USER-TALLY/compute_pe_tally.cpp
Msrc/USER-TALLY/compute_stress_tally.cpp
Dsrc/accelerator_cuda.h
Msrc/atom.cpp
Msrc/atom_vec.cpp
Msrc/atom_vec.h
Msrc/balance.cpp
Msrc/comm.cpp
Msrc/comm_tiled.cpp
Msrc/compute_angmom_chunk.cpp
Msrc/compute_dipole_chunk.cpp
Msrc/compute_gyration.cpp
Msrc/compute_gyration_chunk.cpp
Msrc/compute_inertia_chunk.cpp
Msrc/compute_msd_chunk.cpp
Msrc/compute_omega_chunk.cpp
Msrc/compute_temp_chunk.cpp
Msrc/compute_torque_chunk.cpp
Msrc/compute_vcm_chunk.cpp
Dsrc/fix_ave_spatial.cpp
Dsrc/fix_ave_spatial.h
Asrc/fix_deprecated.cpp
Vsrc/{fix_deprecated.h ← USER-CUDA/fix_npt_cuda.h}
Msrc/fix_heat.cpp
Msrc/fix_momentum.cpp
Msrc/fix_nh.cpp
Msrc/fix_nh.h
Msrc/fix_nph.cpp
Msrc/fix_nph_sphere.cpp
Msrc/fix_npt.cpp
Msrc/fix_npt_sphere.cpp
Msrc/fix_nvt.cpp
Msrc/fix_nvt_sllod.cpp
Msrc/fix_nvt_sphere.cpp
Msrc/fix_recenter.cpp
Msrc/fix_spring.cpp
Msrc/fix_spring_rg.cpp
Msrc/fix_tmd.cpp
Msrc/info.cpp
Msrc/input.cpp
Msrc/lammps.cpp
Msrc/lammps.h
Msrc/lattice.cpp
Msrc/modify.cpp
Msrc/molecule.cpp
Msrc/output.cpp
Msrc/pair.cpp
Psrc/pair_table.cpp
Copied to src/USER-DPD/pair_table_rx.cpp
Msrc/replicate.cpp
Msrc/set.cpp
Msrc/update.cpp
Msrc/version.h
Atest/.gitignore
Mtools/msi2lmp/frc_files/clayff.frc

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src/USER-DPD/fix_rx.h

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src/USER-DPD/pair_exp6_rx.cpp

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src/USER-DPD/pair_exp6_rx.h

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src/USER-DPD/pair_multi_lucy.cpp

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src/USER-DPD/pair_multi_lucy_rx.cpp

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src/USER-DPD/pair_multi_lucy_rx.h

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src/USER-DPD/pair_table_rx.cpp

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src/USER-DPD/pair_table_rx.h

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src/USER-EFF/fix_nph_eff.cpp

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src/USER-EFF/fix_npt_eff.cpp

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src/USER-EFF/fix_nvt_eff.cpp

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src/USER-EFF/fix_nvt_sllod_eff.cpp

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src/USER-INTEL/fix_npt_intel.cpp

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src/USER-INTEL/fix_nvt_intel.cpp

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src/USER-INTEL/fix_nvt_sllod_intel.cpp

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src/USER-MISC/README

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src/USER-MISC/fix_ave_spatial_sphere.cpp

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src/USER-MISC/fix_ave_spatial_sphere.h

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src/USER-OMP/fix_nph_asphere_omp.cpp

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src/USER-OMP/fix_nph_omp.cpp

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src/USER-OMP/fix_nph_sphere_omp.cpp

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src/USER-OMP/fix_nphug_omp.cpp

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src/USER-OMP/fix_npt_asphere_omp.cpp

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src/USER-OMP/fix_npt_omp.cpp

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src/USER-OMP/fix_npt_sphere_omp.cpp

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src/USER-OMP/fix_nvt_asphere_omp.cpp

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src/USER-OMP/fix_nvt_omp.cpp

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src/USER-OMP/fix_nvt_sllod_omp.cpp

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src/USER-OMP/fix_nvt_sphere_omp.cpp

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src/USER-OMP/fix_omp.cpp

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src/USER-REAXC/pair_reax_c.cpp

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src/USER-TALLY/compute_force_tally.cpp

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src/USER-TALLY/compute_pe_tally.cpp

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src/USER-TALLY/compute_stress_tally.cpp

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src/accelerator_cuda.h

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src/atom_vec.cpp

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src/atom_vec.h

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src/balance.cpp

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src/comm_tiled.cpp

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src/compute_angmom_chunk.cpp

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src/compute_dipole_chunk.cpp

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src/compute_gyration.cpp

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src/compute_gyration_chunk.cpp

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src/compute_inertia_chunk.cpp

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src/compute_msd_chunk.cpp

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src/compute_omega_chunk.cpp

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src/compute_temp_chunk.cpp

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src/compute_torque_chunk.cpp

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src/compute_vcm_chunk.cpp

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src/fix_ave_spatial.cpp

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src/fix_ave_spatial.h

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src/fix_deprecated.cpp

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src/fix_deprecated.h

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src/fix_heat.cpp

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src/fix_momentum.cpp

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src/fix_nh.cpp

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src/fix_nph.cpp

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src/fix_nph_sphere.cpp

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src/fix_npt.cpp

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src/fix_npt_sphere.cpp

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src/fix_nvt.cpp

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src/fix_nvt_sllod.cpp

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src/fix_nvt_sphere.cpp

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src/fix_recenter.cpp

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src/fix_spring.cpp

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src/fix_spring_rg.cpp

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src/fix_tmd.cpp

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src/lammps.cpp

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src/lattice.cpp

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src/modify.cpp

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src/molecule.cpp

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src/output.cpp

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src/pair_table.cpp

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src/replicate.cpp

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src/update.cpp

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test/.gitignore

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tools/msi2lmp/frc_files/clayff.frc

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