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Rework extract functions. #51

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merged 50 commits into from
Jul 1, 2024
Merged

Rework extract functions. #51

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81a6137
TypeEnum
Joroks Jun 26, 2024
eb32e19
fixup! LAMMPS_INT
Joroks Jun 26, 2024
f7739d0
extract_global
Joroks Jun 26, 2024
4dafaf1
extract_setting
Joroks Jun 26, 2024
78b221b
extract_atom
Joroks Jun 26, 2024
d9ae598
exports
Joroks Jun 26, 2024
e99180d
extract_compute
Joroks Jun 26, 2024
7dbcf72
fixup!
Joroks Jun 26, 2024
2776caa
extract_variable
Joroks Jun 26, 2024
3dcc6f1
adjust tests
Joroks Jun 26, 2024
4aef546
fix example
Joroks Jun 26, 2024
bb979a3
fixup! extract_compute
Joroks Jun 27, 2024
a613573
add tests
Joroks Jun 27, 2024
a885047
extract_compute docstring
Joroks Jun 27, 2024
21da2c1
docstring extract_setting
Joroks Jun 27, 2024
e50e048
remove unsafe_wrap
Joroks Jun 27, 2024
102f21c
rename internal functions
Joroks Jun 27, 2024
c55a6b4
minor changes and fixup!
Joroks Jun 27, 2024
583d72d
documentation
Joroks Jun 27, 2024
eac12cb
add tests
Joroks Jun 27, 2024
b8c6775
fixup!
Joroks Jun 27, 2024
45a2763
add comment
Joroks Jun 27, 2024
d71420a
docstrings
Joroks Jun 27, 2024
aa8834d
test for missed errors
Joroks Jun 27, 2024
9fbf239
fixup! naming of internal functions
Joroks Jun 27, 2024
a6b4658
improving docstrings
Joroks Jun 27, 2024
05f7143
test extract_atom
Joroks Jun 27, 2024
b862a13
fix potential memory leak
Joroks Jun 27, 2024
b2ff74e
fixup! fix potential memory leak
Joroks Jun 27, 2024
c407391
add warning
Joroks Jun 27, 2024
028e52a
fixup! extract_variable
Joroks Jun 27, 2024
2be1d40
fix memory leak
Joroks Jun 27, 2024
0e9d982
fix spelling receive
Joroks Jun 27, 2024
f4e269a
Merge branch 'main' into rework-extract
Joroks Jun 27, 2024
390df28
Merge branch 'rework-extract' of github.com:Joroks/LAMMPS.jl into rew…
Joroks Jun 27, 2024
9217085
revert manual changes to API.jl
Joroks Jun 27, 2024
b321424
rename constants
Joroks Jun 28, 2024
07fca32
rename constants
Joroks Jun 30, 2024
7edc82a
seperate _lammps_wrap and _lammps_copy
Joroks Jun 30, 2024
a2b99fa
take ownership of copied data instead of copying twice
Joroks Jun 30, 2024
7fee776
don't copy by default for extract methods
Joroks Jun 30, 2024
6cca56b
use KeyError / ArgumentError over generic error
Joroks Jun 30, 2024
99ccb4a
version bump
Joroks Jun 30, 2024
0d0b664
fixup! example
Joroks Jun 30, 2024
238eedf
naming and combine copy and wrap into extract
Joroks Jun 30, 2024
4ea5f76
apply suggestion from review
Joroks Jun 30, 2024
540dffb
register lammps_free as finalizer
Joroks Jun 30, 2024
933f8ff
future-proof for julia v1.11
Joroks Jul 1, 2024
81a4be2
Merge branch 'main' into rework-extract
Joroks Jul 1, 2024
b792171
Apply suggestions from code review
Joroks Jul 1, 2024
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2 changes: 1 addition & 1 deletion Project.toml
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
name = "LAMMPS"
uuid = "ee2e13b9-eee9-4449-aafa-cfa6a2dbe14d"
authors = ["Valentin Churavy <[email protected]>"]
version = "0.4.2"
version = "0.5.0"

[deps]
CEnum = "fa961155-64e5-5f13-b03f-caf6b980ea82"
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2 changes: 1 addition & 1 deletion examples/lj_forces.jl
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Expand Up @@ -43,4 +43,4 @@ command(lmp, "run 0")

# extract output
forces = gather(lmp, "f", Float64)
energies = extract_compute(lmp, "pot_e", LAMMPS.API.LMP_STYLE_GLOBAL, LAMMPS.API.LMP_TYPE_SCALAR)
energies = extract_compute(lmp, "pot_e", STYLE_GLOBAL, TYPE_SCALAR)
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