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Validation science: NVE stability probe, TCF spectra (VDOS/IR/Raman/SFG), learning curves CI #29: Pull request #3 opened by basillicus
36s validation-science
validation-science
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docs: validation-science how-to (NVE probe, TCF spectra, SERS recipe … CI #28: Commit 57026d7 pushed by basillicus
37s validation-science
validation-science
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Graph Update: pip in /. #1457005822 Dependency Graph #6: by dependabot Bot
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main
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feat(geometry): multi-structure spine — build_geometries, [geometry] … CI #27: Commit 9e9daad pushed by basillicus
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main
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feat(geometry): multi-structure spine — build_geometries, [geometry] … Docs #25: Commit 9e9daad pushed by basillicus
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main
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Remote execution: SSH submission, job tracking, watch loop, sharded labeling CI #26: Pull request #2 opened by basillicus
43s remote-execution
remote-execution
43s
docs: SSH-mode submission, traincraft watch, sharded labeling — hpc h… CI #25: Commit 1fe28bb pushed by basillicus
39s remote-execution
remote-execution
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docs(deploy): note MKL-on-AMD dispatch caveat, steer AMD to the slim … CI #24: Commit 63f7e6c pushed by basillicus
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docs(deploy): note MKL-on-AMD dispatch caveat, steer AMD to the slim … Docs #24: Commit 63f7e6c pushed by basillicus
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main
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fix(qe): build pw.x/ph.x with -fallow-argument-mismatch for gfortran … Docs #23: Commit 50aad21 pushed by basillicus
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fix(qe): build pw.x/ph.x with -fallow-argument-mismatch for gfortran … CI #23: Commit 50aad21 pushed by basillicus
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docs(dft-image): require ulimit -s unlimited at run time (FHI-aims st… Docs #22: Commit 9970dc0 pushed by basillicus
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docs(dft-image): require ulimit -s unlimited at run time (FHI-aims st… CI #22: Commit 9970dc0 pushed by basillicus
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fix(dft-image): run %post build under bash so Intel setvars.sh works Docs #21: Commit 362c247 pushed by basillicus
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fix(dft-image): run %post build under bash so Intel setvars.sh works CI #21: Commit 362c247 pushed by basillicus
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main
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fix(dft-image): POSIX-source setvars + current oneAPI base; ignore .sif CI #20: Commit 3cc4eb4 pushed by basillicus
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fix(dft-image): POSIX-source setvars + current oneAPI base; ignore .sif Docs #20: Commit 3cc4eb4 pushed by basillicus
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main
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feat(hpc): cluster-profile registry + traincraft-deploy skill CI #19: Commit 82243f6 pushed by basillicus
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main
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feat(hpc): cluster-profile registry + traincraft-deploy skill Docs #19: Commit 82243f6 pushed by basillicus
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main
4m 38s
feat(sampling): add monte_carlo 'record' option to snapshot trials (i… Docs #18: Commit 6c09fbd pushed by basillicus
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main
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feat(sampling): add monte_carlo 'record' option to snapshot trials (i… CI #18: Commit 6c09fbd pushed by basillicus
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fix(geometry): record original SMILES in surface_adsorbate too, so co… Docs #17: Commit 8142d63 pushed by basillicus
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2m 55s
fix(geometry): record original SMILES in surface_adsorbate too, so co… CI #17: Commit 8142d63 pushed by basillicus
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fix(sampling): stop the MC conformer move from scrambling atoms; reje… Docs #16: Commit 255829e pushed by basillicus
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main
2m 36s
fix(sampling): stop the MC conformer move from scrambling atoms; reje… CI #16: Commit 255829e pushed by basillicus
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main
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