commits

Mirror of https://gitlab.ethz.ch/mechanics-and-materials/aqcnes/

SHA	Message	Author	Date
c224720f	merge Merge branch '6-add-ci-checks-to-readme-md' into 'dev'	Shashank Saxena <s**a@e**h>	almost 2 years ago
8e8983a7	Add CI details to README	ssaxena <s**a@e**h>	almost 2 years ago
d47d60cb	merge Merge branch '3-community-guidelines' into 'dev'	Shashank Saxena <s**a@e**h>	almost 2 years ago
6db9e7f2	Add the community guidelines to website	ssaxena <s**a@e**h>	almost 2 years ago
fe86615f	Add CONTRIBUTING.md	Gerhard Bräunlich <g**h@i**h>	almost 2 years ago
8f44a4bb	merge Merge branch '2-dependency-documentation' into 'dev'	Gerhard Bräunlich <g**h@d**g>	almost 2 years ago
ba1263a0	merge Merge branch '131-malloc-issue-in-reserving-mesh-materials-size' into 'main'	brgerhar <g**h@i**h>	almost 2 years ago
3985519a	Correct copper slab deformation example reference data	ssaxena <s**a@e**h>	almost 2 years ago
708d9616	merge Merge branch '132-atomistic-flag-reassignment-after-mesh-repair' into 'main'	brgerhar <g**h@i**h>	almost 2 years ago
e439fab8	Shorten the quad 5 and finite temp relaxation tests	ssaxena <s**a@eh> Committed by: brgerhar <gh@i**h>	almost 2 years ago
57756cbf	Change GB example expected data to match the correct values	ssaxena <s**a@eh> Committed by: brgerhar <gh@i**h>	almost 2 years ago
5ea18be3	Fix memory fault in QCMesh::initialize_periodic_parameters	Gerhard Bräunlich <g**h@i**h>	almost 2 years ago
e3c312d0	merge Merge branch '130-debug-mesh-redistribution' into 'main'	brgerhar <g**h@i**h>	almost 2 years ago
a8c3ab61	container: Replace dependency libparmetis-dev -> libscotchparmetis-dev	Gerhard Bräunlich <g**h@i**h>	almost 2 years ago
40a07e2d	meshing: Fix mesh redistribution	Gerhard Bräunlich <g**h@i**h>	almost 2 years ago
9bf9f44f	Reassign atomistic flags after every mesh repair and Increment dump variable ...	ssaxena <s**a@eh> Committed by: brgerhar <gh@i**h>	almost 2 years ago
eb691eaa	merge Merge branch '5-nodal-data-flow-in-mesh-repair' into 'main'	brgerhar <g**h@i**h>	almost 2 years ago
8de6aa0d	Add addition of repatom nodal data points when inserting points from halo in ...	ssaxena <s**a@eh> Committed by: brgerhar <gh@i**h>	almost 2 years ago
4adbce99	merge Merge branch 'euler' into 'main'	brgerhar <g**h@i**h>	about 2 years ago
e1af342a	README.md: Remove docker login step (container registry is public)	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
3e5a0934	container/Dockerfile: Remove unneeded dependencies	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
ab598bf1	README.md: Dependency documentation	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
0fd7031f	container: Install openkim-models instead of installing models using kim-api-...	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
eb7f17ea	materials/meam/cluster_forces.hpp: Initialize some uninitialized variables	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
988eab56	build: cmake files: Add missing Boost::mpi dependencies	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
bb9a4616	cmake/FindPnetCDF.cmake: Replace include(FindPkgConfig) -> find_package(PkgCo...	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
706c6eaf	cmake/FindPTScotchParMETIS.cmake: Support paths used by recent ubuntu / debia...	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
bb466c1d	euler: Migrate to the new stack	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
dca5324e	merge Merge branch 'euler' into 'main'	brgerhar <g**h@ih> Committed by: Gerhard Bräunlich <gh@i**h>	about 2 years ago
a4d4c942	build: Support more distributions of scotch-parmetis	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
a8036725	meshing::array_from_vec: Add Memory safety check	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
5860f7b4	Make KIM optional	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
e0a038f5	merge Merge branch 'maintenance' into 'main'	brgerhar <g**h@i**h>	about 2 years ago
b0ebec92	main: Use common main function for workflows	Gerhard Bräunlich <g**h@i**h>	about 2 years ago
29a7cd9d	Remove QCMesh specialization of the KSimplexDMeshQc class	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	about 2 years ago
c08b3ae8	Remove repatom and sampling atom templates from meshing::KSimplexDMeshQc	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	about 2 years ago
bc48355a	Adapt relaxation workflow to compile with N number of impurities	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	about 2 years ago
4ed54257	Add multispecies generic solver variables	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
59768dbf	main: Avoid using namespace ...	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
f59e63f0	meshing::write_mesh_to_nc: Remove #ifdef FINITE_TEMPERATURE	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
35a0f2ec	utils/dynamic_span.hpp: Fix indexing of DynamicSpan	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
d6fdf91d	Enable clang-tidy lint concurrency-mt-unsafe	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
ca0de1b9	Avoid architecture dependent long, replace by int64_t	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
64c65113	Address cert-* clang-tidy lints	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
a793ebee	main: Correct typo ml_traning_data_generator -> ml_training_data_generator	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
37f1879b	lattice(lattice_generators): Use utils::string_split_many in read_coordinates	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
47b2b6f8	meshing(test): Always include nc files in the test	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
81637f10	tools: Refactor cli	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
1b9230b8	solver/solver_variables.hpp: Apply clang-tidy lint modernize-use-nodiscard	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
67a3da24	infinite_model_relaxation.cpp: Get rid of using namespace geometry	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
ae332955	nano_indentation_3d.cpp: Get rid of using namespace std	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
4e1c7bc1	Set cmake project version to 1.0.0	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
6cd99768	merge Merge branch 'outsource-qcmesh' into 'main'	brgerhar <g**h@i**h>	over 2 years ago
7321b6bc	examples/copper_grain_boundary_relaxation: Update reference values to reflect...	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
5b778132	ci: Break test jobs into build and test	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
fb12b26d	mesh_generator: Remove 0 vol cells at the boundary	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
bcd392a6	examples: improve error output of example checker	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
25dd2408	Pass input periodic parameters into loading restart meshes	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
765bf09d	Add media,contacts and qcmesh link for website	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
59e90eaf	Add small doc changes	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
588dab9e	Make ruff more strict	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
3177f20c	Move docker/Dockerfile -> container/Dockerfile	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
e0972d9e	utils: Unify string_split and string_to_double_array	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
a6194c7c	Outsource qcmesh	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
c96fa417	Upgrade to the latest dev version of qcmesh	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
1727f318	merge Merge branch 'doctest' into 'main'	brgerhar <g**h@ih> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
d6c4d088	Make docs and examples consistent, and generate example test files to compare...	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
6f2f9c44	merge Merge branch 'lattice-generator-test' into 'main'	brgerhar <g**h@ih> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
85ac6bb8	examples: Check examples in CI	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
bbe2ee3c	solver/solver_variables.hpp: Change min_residual from an int to a double	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
57be334f	lattice/lattice_generators/read_coordinates.hpp: Replace if_contained by std:...	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
b5157b16	meshing/qc_mesh.hpp: Refactor initialize_elements_atomistic_flag	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
dcc7dca5	Apply clang-tidy lint cppcoreguidelines-narrowing-conversions	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
c7e4201a	docs: Add CI tests	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
b8db95fa	Remove .exe extension from binaries	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
099928ca	Rename preproc.exe -> mesh_generator	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
98d03fb6	Update .clang-tidy	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
2c004b1a	utils: Add dynamic_span.hpp	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
8f813022	Apply clang-tidy lints	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
791a6056	Add an integration test for the mesh generator	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
97a802c0	Complete modularization of meshing	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
9046f034	merge Merge branch 'ipp' into 'main'	brgerhar <g**h@ih> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
7bef51cd	rename meam/get_z.hpp to meam/low_level_routines.hpp	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
1dc7fdb9	Fix author list in meam	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
64dd6bf1	Shift NIST potential files to data	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
49998a22	merge Merge branch '120-add-author-and-license-headers' into 'main'	brgerhar <g**h@ih> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
a178a980	neighbourhoods: convert ipp files to standalone headers	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
8050b212	solver: convert petsc_solver.ipp to a standalone header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
d3d34355	solver: convert time_integrators.ipp to a standalone header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
15aac7bb	solver: convert concentration_update.ipp to a standalone header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
b5b22ce7	solver: convert calculate_deformation.ipp into a standalone header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
3664d1d3	CI: Check license header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
f16d970a	Add license headers	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
05cd41a1	materials/meam: Move low level numerics to compile unit	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
faecab4e	Add runtime exception to qcmesh::mpi::all_scatter	ssaxena <s**a@eh> Committed by: Gerhard Bräunlich <gh@i**h>	over 2 years ago
2cb079d4	test/test_meamc_relaxation: Add gtest formatting for ParameterSet	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
35b1ba45	materials/meam: Move library file input from meamc.hpp to own header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
0af7fecb	materials/meam: Clean up main header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
947cad0c	materials/meam: convert screening_and_derivatives.ipp to a standalone header	Gerhard Bräunlich <g**h@i**h>	over 2 years ago
8f10374e	materials/meam: convert pair_potential_and_derivatives.ipp to a standalone he...	Gerhard Bräunlich <g**h@i**h>	over 2 years ago

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