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17649 Commits

Author SHA1 Message Date
casievers 13f4fe186b Updated examples/gjf/README.md 2019-07-24 16:30:02 -07:00
casievers 0a22d017c3 Merge branch 'lammps_gjf' of https://www.github.com/charlessievers/lammps into lammps_gjf 2019-07-24 16:25:12 -07:00
casievers b97e856bf2 Tally works and example readmes addes 2019-07-24 16:21:49 -07:00
casievers 3ae8d5ea70 debugging gjf tally 2019-07-24 16:21:49 -07:00
casievers f4da632870 recent change to gjf tally (not working) 2019-07-24 16:21:49 -07:00
casievers e0454ce580 updated gjf in fix_langevin 2019-07-24 16:21:49 -07:00
casievers e38072f365 added lammps python example 2019-07-24 16:21:49 -07:00
casievers 4a80edd75f updated fix_langevin and made example 2019-07-24 16:21:48 -07:00
casievers 25653e67f8 Tally works and example readmes addes 2019-07-24 16:05:25 -07:00
casievers 15d791d0e3 debugging gjf tally 2019-07-23 18:41:31 -07:00
casievers 1f40390489 recent change to gjf tally (not working) 2019-07-22 13:48:02 -07:00
Axel Kohlmeyer f4df51763d
Merge pull request #1574 from akohlmey/next_version 
Step version string for next patch release
 2019-07-20 08:49:03 -04:00
casievers e517a16bda updated gjf in fix_langevin 2019-07-19 17:21:01 -07:00
Axel Kohlmeyer d52540ea31
Merge pull request #1571 from stanmoore1/kk_snap_opt 
Add optimized version of Kokkos SNAP potential
 2019-07-19 19:10:10 -04:00
Axel Kohlmeyer 981b9a1f7a
Merge pull request #1567 from akohlmey/collected-small-fixes 
Collected small fixes and update for the next patch
 2019-07-19 17:25:39 -04:00
Axel Kohlmeyer 895d4fa927
Merge pull request #1575 from akohlmey/better-error-checking-on-parsing 
Better error checking on parsing files
 2019-07-19 17:25:16 -04:00
Stan Moore 502fbfb78a Fix memory issue 2019-07-19 15:20:22 -06:00
casievers eb447db7c5 added lammps python example 2019-07-19 13:51:36 -07:00
casievers a96e6f220a updated fix_langevin and made example 2019-07-19 13:36:57 -07:00
Axel Kohlmeyer 276e3b2df1
update fix tmd input similar to read_data 2019-07-19 14:00:24 -04:00
Axel Kohlmeyer 67b74aea63
Merge pull request #1573 from ohenrich/user-cgdna 
Update for USER-CGDNA package
 2019-07-19 13:24:07 -04:00
Axel Kohlmeyer e72aef2a96
more sscanf() return value checking 2019-07-19 12:01:16 -04:00
Stan Moore c7bccc5e7a Workaround for GCC internal compiler error 2019-07-19 09:40:19 -06:00
Axel Kohlmeyer d730ef5b19
fix typo 2019-07-19 11:31:45 -04:00
Axel Kohlmeyer 44c9d3c1be
Merge pull request #60 from evoyiatzis/patch-1 
Update compute.txt with missing one line comments on compute commands
 2019-07-19 11:26:03 -04:00
Axel Kohlmeyer 1de00aaab0
improve parsing of data file header 
the header lines are now checked using regular expressions
instead of strstr() which allows for stricter checking, but
also is more forgiving in terms of extra or different whitespace

return value of sscanf() calls is checked and on failure LAMMPS errors out
 2019-07-19 11:16:41 -04:00
Axel Kohlmeyer 8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files 2019-07-19 11:14:39 -04:00
Evangelos Voyiatzis 4f7c95d87e
Update compute.txt 
Addition of a few one-liners
 2019-07-19 17:13:38 +02:00
Axel Kohlmeyer 4c328bf846
add metachars '\i' and '\f' to regexp for interger and floating point number chars 2019-07-19 10:39:06 -04:00
Axel Kohlmeyer babbdaff2c
step version string for next patch release 2019-07-19 08:31:04 -04:00
Oliver Henrich c2643a519e Clarified explanation of new example3 2019-07-19 13:29:39 +01:00
Oliver Henrich 0ee0ea109c Removed references to pair_oxdna2_stk 2019-07-19 12:43:37 +01:00
Oliver Henrich 57fd9723a5 Added comment on new duplex3 2019-07-19 12:30:01 +01:00
Oliver Henrich e2a7cdc4f7 Updated extended documentation 2019-07-19 12:20:56 +01:00
Axel Kohlmeyer 92b53c7bc2
Merge pull request #1570 from julient31/spin-update 
Minor corrections in the SPIN package
 2019-07-19 07:03:40 -04:00
Oliver Henrich 7bf9757755 Updated input and log files, amended comment in data files 2019-07-19 11:57:58 +01:00
Oliver Henrich 3acb09e3b1 Corrected virial, altered calculation of stacking strength 2019-07-19 11:09:47 +01:00
Stan Moore e5fffa59ef Add optimized version of Kokkos SNAP 2019-07-18 15:29:45 -06:00
julient31 22b73a316f Commit2 JT 071719 
- added 'magnetons' to false-positive for doc
 2019-07-17 22:15:23 -06:00
julient31 60ebc08d0f Commit JT 071719 
- added doc for read_data spin
- corrected an error in pack/unpack data hybrid
- added mask flags in fix_nve_spin::initial_integrate
- removed spin renormalization in min_spin (was causing a bug)
 2019-07-17 21:49:26 -06:00
Axel Kohlmeyer 856efa28aa
fix issue #1568 2019-07-17 19:37:08 -04:00
Axel Kohlmeyer 02b0fb454f
include rmass[] in border communication. will otherwise trigger issues with fix shake. 2019-07-17 16:34:43 -04:00
Axel Kohlmeyer bcf600d781
let CMake configuration default to Release with debug settings 
this way we can more easily get detailed stack traces from people compiling with CMake
 2019-07-17 15:47:28 -04:00
Axel Kohlmeyer 06275b03c0
refactor FFT handling in CMake module for KSPACE. 
This also improves the FFT info output in the PPPM styles
 2019-07-17 15:46:39 -04:00
Axel Kohlmeyer 0a90032b4c
Merge pull request #1563 from stanmoore1/kk_setforce 
Fix segfault in fix_setforce_kokkos
 2019-07-15 18:07:10 -04:00
Axel Kohlmeyer 6742f371ad
Merge pull request #1561 from akohlmey/fix-user-intel-nve-bug 
Fix bug in fix nve/intel
 2019-07-12 19:59:21 -04:00
Axel Kohlmeyer 61220f9b6c
Merge pull request #1562 from athomps/langevin-rm-notemplate 
Removed TEMPLATED_FIX_LANGEVIN ifdef and untemplated version of fix langevin
 2019-07-12 19:58:34 -04:00
Axel Kohlmeyer 3e90b82c8e
Merge pull request #1564 from akohlmey/gpu-lib-clang-cplusplus 
Improve portability of GPU library to CLang compilers
 2019-07-12 19:58:15 -04:00
Axel Kohlmeyer e832b5d50b
make clang++ happy when trying to compile the GPU library 2019-07-12 15:42:16 -04:00
Stan Moore a51479a62b Fix bug in fix_setforce_kokkos 2019-07-12 11:53:32 -06:00