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Na⁺ workflow example: no MOs in any step (ORCA inputs without the MO print, xtb runs without the Molden file)

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3-5 天
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55/100
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缺陷
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描述清楚
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tooling

调研方向

Inspect the six Na⁺(H₂O)₆ steps under Examples/Workflows/na-hydration, comparing the ORCA inputs with ECCE's ai.orca output settings and the xtb runs with the Getting_Started water_xtb example. Rerun the steps with the stated MO output files, regenerate the stored copies, and bump the set version; check the water steps on wip/341-na-water2 for the same issue before that branch merges.

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描述

Found by the maintainer (2026-10-30): the Na⁺(H₂O)₆ workflow example (Examples/Workflows, na-hydration) shows no orbitals for its ORCA steps, e.g. na_5_1_orca.

Cause: the six steps were run outside ECCE with hand-written inputs.

  • ORCA (orca-na_6_0, orca-na_5_1, orca-na_4_2): the inputs lack %output Print[P_MOs] 1 (and Print[P_OrbEn] 2), which ECCE's ai.orca always writes, so the outputs contain no MO coefficients.
  • xtb (xtb-na_*): GFN2-xTB, but run without the Molden file that ECCE's job script requests and appends, so no MOs either (Getting_Started water_xtb has them).

Fix: rerun the six steps the way ECCE writes them (ORCA with the print block; xtb with the Molden file), ideally set up and launched in ECCE, then regenerate the stored copies and bump the set version. The water steps on wip/341-na-water2 must be checked for the same before that branch merges.

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