67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
1d89c3f5d7
Fixed remaining BibTeX entries, checked all entries in issue #2597
2022-08-13 13:45:39 -05:00
29e1595fb4
Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
2022-08-13 04:51:54 -05:00
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
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
c7a9a3e2f6
simplify and replace use of XXXINT_FORMAT macros
2022-03-30 16:13:38 -04:00
080662683d
use tokenizer to read neb initial replica files
2022-03-22 20:54:42 -04:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
6a9bb577cf
rename "zip" functions to "compress" functions. update related docs
2021-10-07 12:38:11 -04:00
b8d6df6461
add missing platform scope
2021-10-06 20:44:42 -05:00
ec1a55b35b
use platform code for reading/writing of compressed text file via a pipe
2021-10-06 15:04:48 -04:00
c186b24292
avoid segfaults due to uninitialized data
2021-09-01 21:47:39 -04:00
eaedd9ad48
fix output issues
2021-08-13 06:24:57 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
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# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
8874f8a63b
simplify with new error functions. replace static string buffers.
2021-05-05 21:12:06 -04:00
7e7a448a08
remove the old versions of the utility function and use the new
2021-04-24 21:33:36 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
d23f7d14c9
typo
2020-09-25 22:20:31 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -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
9291d2a9d7
Simplify count_words, add trim_and_count_words
...
The original count_words function (before it was put into utils::) also trimmed
comments. For compatibility this behaviour was retained at first. However, due
to the name the trimming is not immediatly apparent and many times not
wanted.
Therefore, this commit replaces count_words with an implementation that
just does what it says. If a comment should be trimmed there is a
trim_comment function. For convenience, a trim_and_count_words function was
added and is now used where the old behaviour was needed.
2020-06-04 11:13:37 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
b5621b2c90
Merge branch 'master' of github.com:alxvov/lammps into OSO
...
Conflicts:
src/SPIN/neb_spin.cpp
2019-07-30 09:14:49 -06:00
f1c3b9d0bf
Commit2 JT 072319
...
- corrected some mistakes in doc files
- modified oso examples to match new line options
2019-07-23 11:24:52 -06:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
fb63c5a708
Commit1 JT 070319
...
- commit before pull
2019-07-03 09:37:43 -06:00
66a5041973
Commit1 JT 060219
...
- added all min/spin tests in src/SPIN/neb_spin.cpp
- added lbfgs to .gitignore
- commit before pull/merge
2019-07-02 16:02:36 -06:00
fc1d8f2cbf
more cleanup of include file handling. starting to work on files in packages
2019-07-02 05:15:30 -04:00
171d74f2f2
remove class member name clashes. Pointers contains infile so we rename other uses to inpfile
2019-06-23 16:43:54 -04:00
0bb2e004ab
Commit JT 042919
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- corrections Axel 1
2019-04-29 08:08:56 -06:00
d190b76075
remove unused custom constructor
2019-04-27 13:22:14 -04:00
930748f6f2
change neb/spin class names to better match the conventions used in the rest of LAMMPS
2019-04-27 13:16:37 -04:00
6fc2bda01c
some whitespace cleanup
2019-04-27 07:52:25 -04:00
7c3f619e13
Commit JT 042519
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- moved examples/SPIN/gneb/interpolate/ toward
tools/spin/interpolate/gneb
- added gneb in the command files in doc/src
- modified the error messages in neb_spin.h/cpp
2019-04-25 09:18:33 -06:00
57247142d2
Commit2 JT 040819
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- finished doc (compiled and spell check)
- compiled with -Wall -Wextra, unused var. removed
2019-04-08 11:08:06 -06:00
da16a7e50b
Commit JT 040519
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- initial rotation with Rodrigues' formula + exception
- worked on neb_spin documentation
- removed pair/spin warning for neb/spin
2019-04-05 13:22:46 -06:00
e45e92b1cb
Commit JT 040319
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- improved examples
- start rework gneb init. (Rodrigues' formula)
2019-04-03 11:24:37 -06:00
0b8332cedf
Commit2 JT 040119
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- improved verbose output
- work on examples
2019-04-01 17:52:59 -06:00
a0e5d14990
Commit JT 040119
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- corrected tangent vector projection
- output verbose (Gradidottan)
2019-04-01 15:53:36 -06:00
3cabfd13cd
Commit JT 032619
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- finish merge of min_spin.cpp
- test output
2019-03-26 12:51:51 -06:00
676370ade7
Commit JT 032619
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- added citeme in neb/spin
- started work on distance output
2019-03-26 07:21:16 -06:00
c23ace9c97
Commit JT 032219
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- fixed bug 1: precession_spin had no min_setup
- fixed bug 2: incorrect init of spins in neb/spin
- improved doc min_spin.txt (added eqs, and connected to related
files).
2019-03-22 11:52:09 -06:00
