9b172d66f8
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
2022-09-10 12:50:45 -04:00
9f5375f204
silence compiler warnings
2022-09-10 01:59:20 -04:00
2e6526b8f7
log labelmap reading from data file and improve error messages
2022-09-09 06:11:22 -04:00
4f3f2412fb
replace Input::readtype() with utils::expand_type()
2022-09-05 06:16:18 -04:00
fc738ea239
type offsets are only applied to numeric types
2022-09-04 22:12:59 -04:00
14871facf2
accept type labels in Masses section of data file
2022-09-04 07:08:16 -04:00
8ad949a995
avoid extra char * to std::string conversion
2022-09-04 07:07:55 -04:00
26e1b7c44d
add UTF-8 substitution and detection
2022-09-04 06:45:11 -04:00
3dc7b7e0b3
update parsers for bond topology data in data files
2022-09-04 05:27:29 -04:00
ad8a931fe4
revise/refacor Type Label section parsing and Atoms section parsing
...
- do not ignore numeric type in Type Label sections
- refuse invalid numeric types that will overflow arrays
- check for duplicate numeric type entries or non-unique labels
- better error messages
- use Tokenizer class instead of sscanf()
2022-09-04 01:01:36 -04:00
bb45137b1a
small tweaks to support type labels with single and double quotes. add tests
2022-09-03 19:04:24 -04:00
b143f87d10
bugfix
2022-09-03 18:12:22 -04:00
d43051d07c
allow '#' character in type labels. support also when reading Atoms section
2022-09-03 16:48:39 -04:00
2eca1eecdc
initialize LabelMap class through constructor, properly wipe out old data
2022-09-03 10:39:55 -04:00
fc67df3b5f
fix memory management bug
2022-09-03 10:38:31 -04:00
9b41d28947
Merge branch 'develop' into type-labels
...
# Conflicts:
# doc/src/dihedral_coeff.rst
2022-09-01 21:09:04 -04:00
2c0eb10d62
label electron spin with "espin" instead of "spin" but be backward compatible
2022-08-30 06:20:53 -04:00
b6ce6755d9
add Atom::get_style() method
2022-08-27 16:13:00 -04:00
4b842d52e6
Merge branch 'develop' into type-labels
2022-08-22 10:45:48 -04:00
92c9614429
Merge branch 'develop' into refactor-find-xxx
...
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
2022-08-17 15:48:26 -04:00
3c744772b8
add new api to access molecules.
2022-08-13 16:02:50 -04:00
2eb6ff1111
allow const char * argument
2022-08-11 03:45:56 -04:00
eb4ce25f03
finish rolling back multiple maps feature
2022-08-09 11:32:29 -04:00
363b80f85c
begin unfeaturing multiple label maps feature
2022-08-09 01:01:31 -04:00
8ac7aac620
fix merge commit
2022-08-08 17:40:28 -04:00
f9717049b1
Merge branch 'develop' into type-labels
2022-08-08 17:16:50 -04:00
e4c798674f
Merge branch 'develop' into amoeba-ak
2022-07-02 22:02:07 -04:00
2d366ce220
add per-atom sp to extract()
2022-07-01 14:08:46 -06:00
97fab45f7e
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -04:00
71185b9f98
fix error message
2022-05-06 01:02:40 -04:00
929734ce45
Merge remote-tracking branch 'github/develop' into amoeba-ak
...
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
2022-04-28 20:08:18 -04:00
cf647347c9
Merge branch 'develop' into safer-data-file-parsing
...
# Conflicts:
# src/atom.cpp
2022-04-22 22:25:41 -04:00
3b1021abd1
cosmetic changes. improve programming style conformance
2022-04-22 08:36:20 -04:00
55a7c341af
improve data file section parsing
...
- avoid segfaults when dereferencing a null pointer on short files
- allow skipping over empty and comment-only lines.
2022-04-22 08:35:09 -04:00
6d56629660
improve error messages
2022-04-22 08:31:53 -04:00
89195363d6
whitespace
2022-04-18 21:20:13 -04:00
f8f2b9542e
sync with current develop
2022-04-18 17:29:23 -06:00
111111b38b
Merge branch 'develop' into atomvec-strings
2022-04-14 16:52:04 -04:00
ac8d97d358
capture by reference
2022-04-14 12:27:45 -04:00
31178661c9
switch to C++11 compatible lambda function capture
2022-04-14 12:27:03 -04:00
500a3426ed
"stringify" and "vectorize" per-atom data handling in Atom class
2022-04-14 11:31:20 -04:00
c9ab5ebbf5
cosmetic
2022-04-13 12:59:54 -04:00
0f1097d7e6
recover read_restart and read_data capability for fix property/atom
2022-04-13 12:41:40 -04:00
ef4e41d2a2
programming style and format updates
2022-04-12 22:52:07 -04:00
f64d405ad8
Fixing remaining errors/warnings in doc build
2022-04-12 15:59:38 -06:00
36723853c9
Merge branch 'develop' into BPM
2022-04-11 12:18:34 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
92a968a8a9
Resolving merge conflicts
2022-03-23 14:28:27 -06:00
e13a70ad2f
Merge branch 'develop' into type-labels
2022-03-23 01:08:35 -04:00
f1d695299e
simplify checking for intel neighbor list requests
2022-03-05 20:31:56 -05:00
