QM Energy Harvester
Read Gaussian, NWChem, ORCA and Psi4 output files inside Visual Studio Code.
- Harvest table. Point at a folder of calculations. Get one row per job: method, basis,
charge, multiplicity, atoms, final energy, relative energy, HOMO–LUMO gap, imaginary
frequencies, status, wall time.
- Output lens. Open one output file as structure: header, job steps, convergence
chart, final geometry, frequencies.
Price
Free. No paid tier, no key, no account. Every command works for everyone.
Where it runs
In the extension host. Under Remote-SSH that is the cluster, so output files are parsed
where they are and never cross the network. Works offline. No server, no account, no
telemetry.
Commands
| Command |
What it does |
QM: Harvest calculations in folder… |
Harvest a folder. Also on the explorer's right-click menu for a folder. |
QM: Harvest calculations in workspace |
Harvest every open folder. |
QM: Open output lens |
Open the active output file as structure. |
QM: Set energy units |
hartree, kcal/mol, kJ/mol or eV, for every energy column. |
QM: Export harvest table as CSV |
RFC 4180. As shown: sorted, filtered, in the current units. |
QM: Copy harvest table as Markdown |
A pipe table on the clipboard. |
QM: Set relative-energy reference |
Right-click a row in the table. |
QM: Reveal the line this value came from |
Right-click a value in the table. |
What it will not do
- It does not claim your
.log and .out files. Detection is by the program's banner,
never by file extension. A log that is not quantum chemistry is left alone.
- It never writes to an input or output file.
- It does not draw molecules. There is no 3D view and no WebGL, so it works over a remote
desktop with no GPU.
Large files
A file over qmh.maxFileBytes (default 2 GiB) is read as a head and a tail only. A 40 GB
log opens in under a second. Its step tree and energy series are then incomplete, and the
lens says so.
A second harvest of an unchanged folder re-parses nothing. An index of path, size and
modification time is kept in workspace storage.
Reading the status column
| Status |
Meaning |
normal |
The program reported a normal end. |
not-converged |
An SCF or a geometry optimisation did not converge. The last energy is shown greyed. |
error |
The program ended in error. Hover for its own words. |
truncated |
The file stops with no ending line: killed by the scheduler, or a broken copy. |
… · duplicate-parameters |
Another row has the same program, method, basis, charge, multiplicity, atom count and energy. |
Units
CODATA 2022: 1 Eh = 27.211386245981 eV = 2625.4996394792 kJ/mol = 627.50947406290 kcal/mol
(thermochemical calorie).
Settings
qmh.units, qmh.programs, qmh.maxFileBytes, qmh.harvestGlob, qmh.excludeGlob,
qmh.maxHarvestFiles, qmh.followSymlinks. Each is described in the Settings editor.
Known limits
- NWChem names its basis set only when the input deck is echoed. Otherwise the cell is blank.
- Gaussian 09 prints CPU time, not wall time. The wall-time cell is blank for it.
- ONIOM jobs report the extrapolated energy. Per-layer SCF energies are not harvested.
- In a file too large to read whole, an error far from the end of the file is not seen.
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