update DPA4 support, add melting point calculation - #124
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…olerance. Skip preview post_process so add_fix configs no longer require in.lammps, warn on atom overlaps, and keep multi-task property posts alive when individual LAMMPS points fail. Co-authored-by: Cursor <cursoragent@cursor.com>
Co-authored-by: Cursor <cursoragent@cursor.com>
is_failed_task_result wrongly treated fixture result_task.json (LabeledSystem) as failed because it is not a plain dict, breaking test_gamma.test_compute_lower. Also harden refine path assert, ticket expireIn test, and add local pre-commit smoke. Co-authored-by: Cursor <cursoragent@cursor.com>
Fix: Update Bohrium ticket expireIn and adaptive DFT k-spacing
…tion(hours) - Change parameter name from 'expireIn' to 'expiration' (correct API field) - Change unit from seconds to hours (correct API unit) - Update default from 604800 to 168 (7 days in hours) - Update SKILL.md documentation accordingly
Co-authored-by: Cursor <cursoragent@cursor.com>
fix(skill): correct ticket API param from expireIn(seconds) to expira…
## OpenAPI Sandbox Integration (config.py, account.py) - Add context_type="OpenAPI" branch for Bohrium OpenAPI Sandbox - TiefblueClient uses access_key directly (no email/password needed) - Support dflow_host: lbg-workflow-dflow.dp.tech, namespace="dflow" - Add dispatcher_image, image_address, machine_type fields - Separate validate_project_id_types() logic for OpenAPI vs legacy ## Bug Fix: Interstitial insert_ele (Interstitial.py) - Normalize insert_ele from string to list at lines 38-43 - Prevents "Cu" being iterated as ["C","u"] -> ValueError ## generate_config.py Enhancements - Add build_global_json_sandbox() for OpenAPI Sandbox mode - LAMMPS run_command defaults to "lmp -in in.lammps" (not mpirun) - GPU machine_type auto-selection for deepmd/mace/nep potentials - Backend-conditional image_address (LAMMPS/ABACUS/VASP) - ABACUS INPUT template: relax_nmax=50, cal_stress=1, cal_force=1 - Adaptive kspacing based on system size - insert_ele list normalization in post-processing Tested: Cu FCC 1-atom cell, ABACUS all-properties, LAMMPS+DPA-3.2 GPU all-properties
feat: add OpenAPI Sandbox support and fix critical bugs
integrate validated DPA4 phonolammps runtime
feat: default GPU workflows to NVIDIA L20
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## devel-1.3.0 #124 +/- ##
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+ Coverage 73.29% 75.97% +2.67%
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Files 111 126 +15
Lines 23496 30437 +6941
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+ Hits 17221 23124 +5903
- Misses 6275 7313 +1038 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Validation