e8337fd128
Safeguard against possible string overflow
2020-11-02 10:52:59 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
4c51a8ae57
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -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
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -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
5f3a7cbc33
MAINT: Replaced special character with a space.
2019-01-23 11:29:49 +01:00
0fde0f99bc
ENH: Support for outputting computes and fixes with arbitrary number of columns.
2019-01-21 23:04:22 +01:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
4e4fd5f07c
BUG: Dumping to multiple files failed with an error message complaining about a missing 'append yes' option.
2018-01-28 14:23:05 +01:00
a111cf640a
BUG: Proper handling of bigint data. Corrects behavior when compiled with LAMMPS_BIGBIG.
2017-11-26 22:35:56 +01:00
e755a8339d
BUG: openfile is called multiple times, second call stopped code with 'at keyword requires use of append yes'
2017-11-26 22:31:47 +01:00
f7f6a15ac0
MAINT: Removed superfluous code.
2017-11-26 22:31:47 +01:00
36b7aa73aa
MAINT: Use proper data type for bigint when defining NetCDF file.
2017-11-26 22:31:47 +01:00
02646100e9
correct handling of "at" keyword for netcdf dumps as suggested by @pastewka in PR #681 review
2017-10-09 07:49:29 -04:00
e91e505fb3
remove dependence of dump modify 'at' and 'append'
2017-10-06 09:44:29 -06:00
dc0e20947e
MAINT: Return error when 'at' keyword is used without 'append yes'.
2017-10-06 16:37:52 +02:00
fbe42cda2d
MAINT: Only set append flag when not in multifile mode.
2017-10-01 14:31:33 +02:00
56d21bfb05
MAINT: Removed obsolete prmtop writer.
2017-10-01 14:22:04 +02:00
100231bba8
ENH: Enable multi file writes.
2017-10-01 14:21:09 +02:00
84378f8ae2
MAINT: Renamed _put_var1_x to _put_var1_bigint
2017-10-01 14:05:12 +02:00
6e342d2e45
MAINT: bigint (int64) maps onto either long or long long, depending on platform. Automatically choose the correct one.
2017-10-01 14:03:52 +02:00
b52efa2850
add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x
2017-08-23 15:28:27 -04:00
bdf03757e6
MAINT: Simplified GPL headers.
2017-06-08 23:20:21 +02:00
be476c9e1d
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file.
2017-06-08 22:43:10 +02:00
99ef36f440
MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames (of unlimited dimension) > 2 GB. This becomes important for system sizes 100 Mio atoms and upwards.
2017-06-07 13:52:33 +02:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
