6f1fac1c59
Updated docs.
2022-03-29 12:21:09 +01:00
c28504961d
remove references to the mailing list in the manual and replace with forum link, if needed
2022-03-29 07:01:00 -04:00
dcd6bea172
one final fix in constructor of asphere.
2022-03-29 11:22:21 +01:00
27d2fab951
simplify processing for "*" in filenames for embedding timestep by using utility function
2022-03-29 06:06:48 -04:00
da61b6871a
Added in check for ellipsoid in brownian_asphere
2022-03-29 10:46:05 +01:00
db5e4e05a8
fix bug that happens when fix ave/time Nfreq < thermo freq
2022-03-29 15:35:23 +08:00
0bebe6c428
First commit, things not working though.
2022-03-29 07:50:19 +01:00
015257889d
flag compatibility with VTK version 9
2022-03-29 01:03:04 -04:00
b211f97efa
update and improve ADIOS support
...
- modernize code
- remove dead code and unused definitions, enums, and includes
- create default adios2_config.xml file if it doesn't exist
- enable and apply clang-format
- update documentation
2022-03-29 01:01:57 -04:00
333e3b0491
apply clangformat
2022-03-28 22:48:00 -04:00
3ba7b8c24c
add star_subst() utility function that replaces a '*' in a string with a number
2022-03-28 22:47:20 -04:00
82d0a55862
remove merge conflict message
2022-03-28 15:26:20 -06:00
365f5f7ad7
tweaks
2022-03-28 15:24:19 -06:00
6407745781
update programming style and enable/apply clang-format
2022-03-28 16:49:11 -04:00
a60e1546b2
properly integrate into build system and docs
2022-03-28 16:48:44 -04:00
60e2b84e09
Fuse loops
2022-03-28 14:43:16 -06:00
1a3c6d3dbc
tweak to one MDI doc file
2022-03-28 14:33:17 -06:00
d80fe166d1
Merge branch 'develop' into collected-small-changes
2022-03-28 16:30:01 -04:00
438cba3604
update programming style to latest conventions, enable and apply clang-format
2022-03-28 16:26:55 -04:00
88c075ba90
Tune for HIP
2022-03-28 14:19:50 -06:00
48332c3b18
Rename variable
2022-03-28 14:17:44 -06:00
94645ae720
update of doc pages to match new version of MDI support
2022-03-28 13:56:16 -06:00
63caa8bb44
reorder so that kspace follows improper and comes before compute
2022-03-28 15:12:25 -04:00
120c080fc2
avoid converting a null pointer to a std::string and correct error check
2022-03-28 15:07:23 -04:00
9920b22509
programming style updates
2022-03-28 15:06:55 -04:00
cd8cdc711c
Merge pull request #3189 from CDenniston/develop
...
remove defunct LBtype argument from lb/fluid doc
2022-03-28 14:12:00 -04:00
540cf9b6d7
Merge pull request #3188 from njzjz/kspace_plugin
...
support kspace style plugin
2022-03-28 11:58:40 -04:00
51c41f09bf
recover unit tests for variables
2022-03-28 09:21:25 -04:00
af4afb7e03
modify error/warning message
2022-03-28 21:14:13 +08:00
ebf2b1e706
add doc for compute fep/ta
2022-03-28 20:01:59 +08:00
d7f95da8f3
add extract_setting special function to variable command
2022-03-28 08:00:29 -04:00
4545954385
reformat for wider lines
2022-03-28 07:24:51 -04:00
13228ca29a
add dimension check
2022-03-28 13:34:36 +08:00
c52bffda9c
remove defunct LBtype argument from lb/fluid doc
2022-03-27 11:26:23 -04:00
cf17fd2306
remap ghost atoms, no need to forward_comm()
2022-03-27 21:49:51 +08:00
603136a93b
rename some function & variable, output delta area
2022-03-27 20:52:00 +08:00
7c333b8e07
include bonded eng, cancel neigh build & fix bugs
2022-03-27 20:22:16 +08:00
ff107315cb
need to always extract the path to MPI include directory
2022-03-26 23:20:57 -04:00
980b6cada7
update formatting
2022-03-26 10:55:10 -04:00
36444a1db1
add DOI for 29 September 2021 version
2022-03-26 10:48:45 -04:00
356091e1e0
support kspace plugin
...
I need such feature in the development of deepmd-kit.
2022-03-26 03:39:07 -04:00
2e84700224
delete unused variable "pairflag"
2022-03-26 13:55:22 +08:00
dc668ed0df
update to README instructions
2022-03-25 16:11:17 -06:00
55d3edef2f
doc info in sequence_driver.py
2022-03-25 16:10:43 -06:00
d710d19aef
Enforce pre_exchange() order for (currently) unused update option
2022-03-25 15:56:59 -06:00
4d037376af
include GHub whitespace changes
2022-03-25 15:19:13 -06:00
0c1516b34d
Add another missing change
2022-03-25 14:14:42 -07:00
055fefc542
finished MDI engine and test script debugging
2022-03-25 15:07:38 -06:00
d648247b80
whitespace
2022-03-25 13:03:56 -07:00
d131223161
Restore changes lost in Git shuffle
2022-03-25 12:59:45 -07:00
