matflow: A Workflow Management System for Materials Science

✨ Features test-pre-python workflow to allow dispatch from dev branch 🐛 Bug Fixes docs link in README 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] 🐛 Bug Fixes import error ♻ Code Refactoring toy model sus ✨ Features record SuS acceptance rate for each level support arbitrary proposal distributions in generate_next_state bump hpcflow version bump hpcflow version 👷 Build changes update binary download links file [skip ci] 👷 Build changes sync updates from docs repo sync updates from CI and docs repos update binary download links file [skip ci] 🐛 Bug Fixes add random seed to toy model subset simulation demo tweaks to subset simulation to make reproducible via random seed 👷 Build changes update binary download links file [skip ci] ✨ Features support random seed in seeds_from_random 🐛 Bug Fixes variables in test-demos for PR-triggered run docker run command in damask env setup pass permissions to damask docker image command in test-demos missing pip dep test-demos test-demos disable DAMASKs parallel VTK writing on Windows respect config overrides in isolated_app_config fixture 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] 🐛 Bug Fixes script modify_VE_spread_orientations so Zarr arrays are cast to numpy 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 🐛 Bug Fixes subset-sim: update toy model prop std to 1.0; works much better 👷 Build changes update binary download links file [skip ci] 🐛 Bug Fixes estimation of CoV in subset sim collate_results subset-sim: missing modifications to collate_results task schema subset-sim: maintain structure of g for indicator functon 👷 Build changes update binary download links file [skip ci] 👷 Build changes update binary download links file [skip ci] 👷 Build changes update binary download links file [skip ci] ✨ Features set matlab RNG in MTEX scripts 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version bump hpcflow version bump hpcflow version bump hpcflow version 👷 Build changes update binary download links file [skip ci] 👷 Build changes update binary download links file [skip ci] 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] 🐛 Bug Fixes add missing groups in subset sim workflows 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features initial support for CIPHER simulations initial support for CIPHER simulations 🐛 Bug Fixes demo of how to implement from_statistics_dual_phase_orientations 👷 Build changes update binary download links file [skip ci] merge 🐛 Bug Fixes remove duplicate method LoadStep.random_inc (my fault!) 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version ♻ Code Refactoring move env_configure_python to hpcflow ✨ Features bump hpcflow version bump hpcflow version 🐛 Bug Fixes add missing hidden import cli tests tests remove deprecated py3.9 support 👷 Build changes update GH action workflows to reflect recent upstream changes 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] 🐛 Bug Fixes some env fix some env fix 👷 Build changes update binary download links file [skip ci] ♻ Code Refactoring remove unused imports ✨ Features bump hpcflow version bump hpcflow version updates to moose schemas add MooseInputDeck parameter value class add damask_from_input_files demo to compare with moose_from_files add moose input file demo 🐛 Bug Fixes updates to env setup various updates small changes to moose stuff assume scalar data in parse_exodus if shape not in lookup rename basic moose workflow basic moose workflow 👷 Build changes merge branch 'develop' into workshop-prep update binary download links file [skip ci] ✨ Features bump hpcflow version 🐛 Bug Fixes set executable bit on additional files for mtex programs 👷 Build changes merge branch 'develop' into fix/macos-mtex update binary download links file [skip ci] ✨ Features add env setup damask bump hpcflow version 👷 Build changes merge branch 'env/docker' into bump/hpcflow update binary download links file [skip ci] ✨ Features implement mesh refinement and inverse optimisation MOOSE workflows add plate geometry moose workflow use template in gmsh mesh generation workflow add some parametrisation to plate-with-hole some initial basic gmsh integration Add MOOSE simualtions 🐛 Bug Fixes remove commented-out tidy up lm_fit_moose moose mesh refine workflow schemas update gmsh workflow task parametrisation IFG inputs and format escpaing 👷 Build changes merge in develop update binary download links file [skip ci] merge branch 'develop' into software/moose merge branch 'develop' into software/moose merge merge branch 'software/gmsh' into software/moose merge in develop ✨ Features add macos MTEX programs update data manifest for linux mtex programs bump hpcflow version add matflow env setup for various envs 👷 Build changes merge branch 'bump/hpcflow' into feat/configure-env ✨ Features bump hpcflow version bump hpcflow version 🐛 Bug Fixes set both the shell script and the binary to executable for linux MTEX program 👷 Build changes merge branch 'bump/hpcflow' into feat/set-executable update binary download links file [skip ci] 🐛 Bug Fixes manifest for sample_texture_CTF linux program 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version add first linux MTEX program 👷 Build changes merge branch 'bump/hpcflow' into feat/program-extra-files update binary download links file [skip ci] 🐛 Bug Fixes pyinstaller hook ✨ Features update sample_texture_model_ODF update MTEX tasks to include precompiled execution mode bump hpcflow version move data/programs to a separate repo add a demo workflow for demostrating different MTEX script exec modes option to run sample_texture_CTF from a precompiled program 🐛 Bug Fixes remove outstanding compile: keys for MTEX task demo workflows update MTEX demo workflows add missing init.py 👷 Build changes merge branch 'bump/hpcflow' into feat/programs merge branch 'develop' into feat/programs update binary download links file [skip ci] merge branch 'develop' into feat/programs ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes merge in develop update binary download links file [skip ci] 🐛 Bug Fixes update default config dir to ~/.matflow 👷 Build changes update binary download links file [skip ci] ♻ Code Refactoring rename matflow-new to matflow 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 🐛 Bug Fixes visualise_VE 👷 Build changes merge branch 'bump/hpcflow' into fix/visualise_VE update binary download links file [skip ci] ✨ Features bump hpcflow version 🐛 Bug Fixes typing in py3.9 tidying up the Surrogate class 👷 Build changes merge branch 'bump/hpcflow' into fix/surrogate-tidy update binary download links file [skip ci] ♻ Code Refactoring move build_surrogate task schemas defer imports ✨ Features bump hpcflow version use surrogat demo data add perform_inference task add fit_surrogate task initial surrogate model support 🐛 Bug Fixes missing lock indent! 👷 Build changes merge in develop merge in develop update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version continue supporting DAMASK v3.0.0-alpha7 (requires https://github.com/hpcflow/hpcflow-new/pull/892) add multistep random loadcase with interpolation 🐛 Bug Fixes combining support for old and new DAMASK update damask high-concurrency schema DAMASK command line for v3.0.2 writing empty damask numerics file 👷 Build changes merge branch 'bump/hpcflow' into software/damask_beta0 merge branch 'develop' into software/damask_beta0 update binary download links file [skip ci] merge in develop 🔄 Updates support damask v3 beta0 ✨ Features bump hpcflow version 👷 Build changes update binary download links file [skip ci] ✨ Features bump hpcflow version 👷 Bui