d2ca1fe354
avoid that mliappy is initialized multiple times
2023-12-16 23:15:56 -05:00
84af9e3476
remove hack
2023-12-14 22:02:39 -05:00
172238f4ca
workaround hack for macOS
2023-12-14 17:59:18 -05:00
3a89af4469
silence preprocessor warning from leaking internal define in cython generated code
2023-12-12 21:52:45 -05:00
1a3d36fdbf
Use PyConfig to initialize Python
2023-12-11 12:39:31 -07:00
fc0efd43fc
added kokkos functinos to the list of functions registered for ML-IAP
2023-02-23 15:53:43 +01:00
d4bd0a74a7
change "inline" keyword to "here" for consistency with the other uses
2022-11-11 22:05:35 -05:00
148df8589b
revise error reporting in the python command
2022-11-10 23:30:03 -05:00
b6b81a951a
improve error reporting for python style variables
2022-11-10 17:17:23 -05:00
34a5093229
refactor handling of the python source command. document it and more limits.
2022-11-10 16:03:06 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
d5ae116a89
Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references
2022-09-01 02:57:48 -06:00
a43b24781c
Merge branch 'develop' into mliappy_unified
2022-05-20 11:26:54 -06:00
ebbace403a
Initial commit of mliap unified work
2022-04-15 14:22:46 -06:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
3707b327c0
improve portability of python result value string conversion
2022-01-30 16:52:38 -05:00
e2d8fd58fa
apply clang-format
2021-09-04 14:01:24 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
91b0ae798a
make VALUELENGTH constant consistent.
2021-09-04 12:41:52 -04:00
b9fa4e1db2
avoid memory leaks on specifying keywords multiple times
2021-08-06 10:22:31 -04:00
08a727d510
make some class members temporaries since they don't need to persist
2021-08-04 17:19:23 -04:00
2e7b3081a1
fix bug enumerating output when using python invoke with multiple functions
2021-08-04 17:07:16 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
0ae75aabcd
Remove unused variables
2021-04-06 17:10:16 -04:00
da5bd578ad
Simplify python_impl.cpp
2021-04-06 14:46:35 -04:00
7d85461e97
Prevent compilation from breaking with Python 2
2021-04-02 16:32:25 -04:00
1c9c46d2c1
Add tests to cover python command
2021-03-24 15:42:38 -04:00
359a369573
Ensure that global Py_UnbufferedStdioFlag is set when PYTHONUNBUFFERED=1
2021-03-23 19:57:45 -04:00
24bf1e5b0c
make use of utils::strdup()
2021-02-04 17:33:02 -05:00
4e791ac4f7
replace 'strstr(xxx,"x_") == xxx' with utils::strmatch("^x_")
2021-02-04 15:20:43 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
ccb304fa13
Remove deprecated PyEval_InitThreads() not needed by Python > 3.6
2020-12-15 18:23:40 -05:00
3f5a896aab
update build system to make it auto-adapt to include python support or not into MLIAP
2020-12-07 17:35:10 -05:00
35f2c9bdf2
Several improvements to capabilities and build.
...
- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
2020-11-26 12:40:28 -07:00
7c1634e57f
Squashed commit for MLIAPPY package
...
Includes CMAKE install, doc updates, example files.
2020-11-06 13:12:59 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
b350dce573
improve error messages for variables and python commands
2020-09-23 19:02:55 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
95c215d5d3
silence compiler warnings
2020-07-17 14:02:18 -04:00
0af7fbe98e
use const char * instead of char * so we don't need a cast for string constants
2020-07-17 00:34:23 -04:00
3b1244831e
Add Python::has_minimum_version
2020-03-27 16:28:43 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
fc1d8f2cbf
more cleanup of include file handling. starting to work on files in packages
2019-07-02 05:15:30 -04:00
42c31227d9
continuing to clean up include file lists
2019-07-01 15:59:16 -04:00
