|
|
f0a3628a00
|
reduce compiler warnings
|
2019-10-18 07:14:16 -04:00 |
|
|
|
dee631878d
|
refactoring of SPIN pair class initialization to increase code reuse
|
2019-10-18 07:13:42 -04:00 |
|
|
|
dcb1b6500b
|
allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
|
2019-10-18 06:59:27 -04:00 |
|
|
|
bb21847f8a
|
have sphinx configuration switch math formula renderer for epub
this still needs work, that has to be done after we switched to RST
|
2019-10-18 04:47:18 -04:00 |
|
|
|
24b54026e2
|
fix some more fgets() related warnings in pair style airebo
|
2019-10-18 02:42:50 -04:00 |
|
|
|
d9d22658fd
|
Merge pull request #62 from giacomofiorin/fix-compiler-warnings
Enable COLVARS_LEPTON for make, update build doc for USER-COLVARS
|
2019-10-18 08:41:10 +02:00 |
|
|
|
693e34b587
|
Print parsed compiler flags, some cosmetic changes for added consistency
|
2019-10-17 22:53:13 -04:00 |
|
|
|
c578e4e7fc
|
Enable COLVARS_LEPTON for make, update build doc for USER-COLVARS
|
2019-10-17 22:48:57 -04:00 |
|
|
|
27d3d44297
|
step version number, year, and changelog to reflect fixed bug.
|
2019-10-17 09:30:08 -04:00 |
|
|
|
595aa7dff3
|
fix segfault in atom map hash when using "clear".
|
2019-10-17 09:29:21 -04:00 |
|
|
|
09c15ee630
|
we need int64_t for both LAMMPS_BIGBIG and LAMMPS_SMALLBIG
|
2019-10-17 08:15:58 -04:00 |
|
|
|
108b9a0a36
|
USER-MOLFILE cannot be configured with CMake 2.8.12, requiring 3.10.
|
2019-10-17 06:33:13 -04:00 |
|
|
|
9a4f208e4e
|
need to enable C compilation to detect BLAS/LAPACK on CMake 2.8.12
|
2019-10-17 06:32:35 -04:00 |
|
|
|
68adc56e93
|
Merge branch 'master' into fix-compiler-warnings
|
2019-10-17 06:03:59 -04:00 |
|
|
|
e4c77f047f
|
document COLVARS_LEPTON flag to CMake configuration
|
2019-10-16 16:19:12 -04:00 |
|
|
|
4e6f83ced2
|
Merge pull request #1726 from akohlmey/singularity
Add Singularity definition files suitable for compiling and debugging LAMMPS
|
2019-10-16 21:12:22 +02:00 |
|
|
|
437c0e59f2
|
Merge pull request #1724 from lammps/lepton-cxx11-handling
Upgrade Lepton library, handle its C++11 requirement
|
2019-10-16 21:11:00 +02:00 |
|
|
|
7d5bf968f5
|
Merge pull request #1728 from evoyiatzis/patch-2
Update compute_gyration_shape.cpp
|
2019-10-16 21:10:12 +02:00 |
|
|
|
10031e91bd
|
Update false_positives.txt
Added the name of Mattice in the list
|
2019-10-16 20:25:53 +02:00 |
|
|
|
38c819c281
|
Update compute_gyration_shape.txt
Addition of a textbook where the computed quantities are presented in more detail
|
2019-10-16 20:12:46 +02:00 |
|
|
|
2c9ae7ab4b
|
Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT
|
2019-10-16 08:35:37 -04:00 |
|
|
|
d02f806735
|
Merge pull request #1727 from yafshar/master
Set KIM pointer appropriately for Energy
|
2019-10-16 11:52:44 +02:00 |
|
|
|
b023e93ac2
|
Update compute_gyration_shape.cpp
Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
|
2019-10-16 10:19:06 +02:00 |
|
|
|
4aa47386ea
|
make handling of (temporary) C++11 check disabling define behave consistent across CMake versions
|
2019-10-15 18:42:59 -04:00 |
|
|
|
6b0aba9db0
|
Merge pull request #1725 from charlessievers/fix_gjf_bugs
Fix gjf bugs
|
2019-10-16 00:36:08 +02:00 |
|
|
|
45e8a41704
|
document support for r-RESPA in pair style zero
|
2019-10-15 17:34:37 -04:00 |
|
|
|
b9727e0dfa
|
add support for single() and r-RESPA to pair style zero
|
2019-10-15 17:22:27 -04:00 |
|
|
|
681a0e12e3
|
Set KIM pointer appropriately for Energy
|
2019-10-15 15:38:19 -05:00 |
|
|
|
bfcab685ce
|
add reference outputs to example input
|
2019-10-15 17:28:35 +02:00 |
|
|
|
3ab4be859c
|
Merge branch 'master' into fix_gjf_bugs
|
2019-10-15 17:16:33 +02:00 |
|
|
|
f3b2ec80af
|
add false positives and correct spelling to have a clean spellcheck run on centos 7
|
2019-10-15 16:56:23 +02:00 |
|
|
|
faf5ded721
|
fix formatting and include example for setting compiler flags to enable C++11
|
2019-10-15 16:55:51 +02:00 |
|
|
|
9a3824bfc1
|
add SNAP to "most" preset, since it seems to be used more frequently these days
|
2019-10-15 16:55:10 +02:00 |
|
|
|
645df22eb9
|
fix incorrect order of commandline flags in example
|
2019-10-15 16:36:50 +02:00 |
|
|
|
e4bbfc992b
|
Singularity definition files for compiling LAMMPS
|
2019-10-15 16:22:08 +02:00 |
|
|
|
e7d1d547a1
|
Merge pull request #1719 from akohlmey/pppm-tip4p-triclinic
Correct pppm/tip4p styles for triclinic boxes
|
2019-10-15 10:10:39 +02:00 |
|
|
|
37456733bf
|
prefer local mpi.h file by using '#include "mpi.h"' instead of '#include <mpi.h>'
|
2019-10-15 09:28:34 +02:00 |
|
|
|
d53b882a5a
|
Fixed vfull tally bug in KOKKOS
|
2019-10-14 19:28:20 -07:00 |
|
|
|
623e8078e3
|
Fixed vfull tally bug
|
2019-10-14 19:11:50 -07:00 |
|
|
|
a517cffd8f
|
Corrected differing syntax in fix_langevin.cpp
|
2019-10-14 14:41:03 -07:00 |
|
|
|
9c5c33e869
|
Updated gjf examples
|
2019-10-14 14:39:45 -07:00 |
|
|
|
b6af3c7ad0
|
Conventional make tweaks to handle Lepton C++11 requirement
|
2019-10-14 16:05:45 -04:00 |
|
|
|
b6a6638f49
|
Add CMake recipe for USER-COLVARS, test C++11 before including Lepton
|
2019-10-14 16:05:45 -04:00 |
|
|
|
e04a18fc4f
|
Upgrade Lepton library to version 2019-06-02
|
2019-10-14 16:05:45 -04:00 |
|
|
|
6b197057ed
|
one more line of dead code
|
2019-10-14 16:52:03 +02:00 |
|
|
|
31aa68db31
|
remove unused variables and reduce unused parameter warnings
|
2019-10-14 16:42:21 +02:00 |
|
|
|
4fca2f1f1d
|
fix "implicit fallthrough" warnings
|
2019-10-14 16:41:12 +02:00 |
|
|
|
661238f627
|
try to fix code processing norms for minimizers that looked incorrect
|
2019-10-14 16:40:24 +02:00 |
|
|
|
29f2569ee2
|
correct prototype for -DLAMMPS_SMALLBIG (bigint == int only for -DLAMMPS_SMALLSMALL)
|
2019-10-14 16:38:38 +02:00 |
|
|
|
28c9255f99
|
don't include USER-PLUMED in "most" preset
|
2019-10-14 08:02:59 -04:00 |
|
