14b552372d
update help index table
2024-08-03 13:38:33 -04:00
92b33b3c07
export git and LAMMPS version strings through library interface
2024-08-03 13:33:21 -04:00
7c9703b416
update LAMMPS-GUI docs for changing the default of "Reformat on 'Enter'"
2024-08-03 09:16:34 -04:00
950237105d
remove redundant entry
2024-08-03 08:58:38 -04:00
c6e03d2aa4
disable re-indent on return by default
2024-08-03 08:28:16 -04:00
4dfc15151a
cap the maximum number of threads used by default at 16
2024-08-03 08:26:54 -04:00
c60c42cede
correct order of initializater list
2024-08-02 23:11:56 -04:00
1096da2d01
plug memory leaks
2024-08-02 18:17:14 -04:00
0367f3ed07
avoid memory leaks from extracting scalar data from fixes
2024-08-02 18:17:01 -04:00
b41b2c9bfc
must destroy before allocate to avoid leaking
2024-08-02 17:44:38 -04:00
d3919be102
don't leak file handle
2024-08-02 17:41:13 -04:00
a905c9fd32
make sure virial array is initialized in the constructor to avoid uninitialized access
2024-08-02 17:18:09 -04:00
0abc4f3464
initialize class data
2024-08-02 17:17:42 -04:00
859cbc90ef
plug memory leaks
2024-08-02 17:17:23 -04:00
d03ca368b5
add a couple more suppressions
2024-08-02 16:03:12 -04:00
423ca92d39
use try/catch to delete dump on dump_modify error and then rethrow exception
2024-08-02 15:59:25 -04:00
332157fa9b
fix typo
2024-08-02 15:40:40 -04:00
b0bc154ab8
must provide branch name when building flatpak bundle
2024-08-02 12:29:15 -04:00
51e7e91c6d
Use (short) LAMMPS version string as default branch for flatpak
2024-08-02 12:10:36 -04:00
b5460061be
more details about running CLI utils in the flatpak bundle
2024-08-02 11:50:15 -04:00
1f7ef3e790
add target for creating a flatpak bundle to CMake
2024-08-02 11:46:31 -04:00
e73e522e40
update docs for installing LAMMPS-GUI
2024-08-02 10:19:42 -04:00
36a691e42e
more small tweaks
2024-08-02 04:31:15 -04:00
d903026bd2
small updates and corrections
2024-08-02 04:16:05 -04:00
38611afeba
add support for building LAMMPS-GUI as flatpak
2024-08-02 03:15:55 -04:00
9e1bf78201
enforce initialization
2024-08-01 22:12:18 -04:00
6b9e9ae5d8
remove commented out code
2024-08-01 21:48:16 -04:00
742bb3aae2
silence warnings
2024-08-01 18:46:48 -04:00
7a3ba6027b
add option to skip death tests for use with valgrind checking of unit tests
2024-08-01 17:38:12 -04:00
db230cd89e
step LAMMPS-GUI patch level
2024-08-01 10:17:16 -04:00
a775cf4136
avoid error in image creation when sigma is zero
2024-08-01 10:02:42 -04:00
a41d20e412
make sure a dump with ID WRITE_DUMP does not exist (e.g. as a leftover from a previous crash)
2024-08-01 09:41:38 -04:00
252c8483c3
make LAMMPS python module compatible with mpi4py 4.x.x
2024-08-01 03:45:45 -04:00
18b3f6b4d4
Merge pull request #4250 from akohlmey/collected-small-fixes
...
Collected small changes and fixes
2024-07-31 18:21:23 -04:00
ff2639a196
Merge pull request #4252 from k-harris27/fix-empty-label
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Fix reading empty type label string in restart
2024-07-31 17:37:32 -04:00
8bc38709a4
raise minimum required version of clang-format and extend search to newer versions
2024-07-31 09:10:43 -04:00
9c9fac49d7
Fix reading empty type label string in restart
2024-07-31 13:39:41 +01:00
5dff36aa43
apply clang-format
2024-07-31 06:49:55 -04:00
c540252d8b
sphinx 7.4.x is the last series of versions compatible with current breathe
2024-07-30 22:31:20 -04:00
7e3d613c80
set to zero on underflow to avoid std::stod() throwing an out-of-range exception
2024-07-30 22:24:59 -04:00
cc1e0ac9c5
replace atoi() with std::stoi()
2024-07-30 21:50:44 -04:00
d68bc9f628
replace remaining calls to atof() with std::stod()
2024-07-30 21:02:55 -04:00
a54e67bf1c
Merge pull request #4242 from akohlmey/collected-small-fixes
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Collected small fixes and updates for LAMMPS and LAMMPS-GUI
2024-07-30 20:04:19 -04:00
3c6adde66b
replace atoi()/atof() with std::stoX()
2024-07-30 16:25:39 -04:00
7b2c7e0df8
new code owner
2024-07-30 16:17:24 -04:00
5016a0848f
make compatible with per-type and per-atom masses
2024-07-30 16:16:05 -04:00
1254d579f7
reduce compiler warnings, remove dead code, follow LAMMPS conventions more closely
2024-07-30 16:13:06 -04:00
701280a648
lower GSL version requirement for compatibility with more (Linux) systems
2024-07-30 15:20:48 -04:00
b6834f33c0
modernize, more selective argument checking, better error messages
2024-07-30 14:21:56 -04:00
75b09ed143
discuss in more detail MPI support in PyLammps. Some small improvements in MPI support
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MPI related changes are:
- Raise exception in PyLammps.eval() if called from MPI rank
- Print (some) informational and warning messages only from MPI rank 0
2024-07-30 11:27:31 -04:00
