1. Install the application
Use Node.js >=22.13.0 and a currently supported native package. macOS Apple Silicon and Linux ARM64/x64 are available; Linux requires glibc >=2.39. On Windows, use the Linux x64 environment inside WSL2. Read the release evidence for actual platform testing.
Keep optional npm dependencies enabled. npm installs the app and matching native core; DFT and MD scientific solvers are installed in the next step. Docker, a global Python installation, a source checkout, and a Phynite login are not required for the published local app.
Example / commands
node --version
npm install -g phynite-lab@latest
phynite-lab2. Recognize the workspace
- Open Workspace and choose New project. Name the study by the question or material, such as Silicon ground state.
- Open the project. Canvas connects scientific modules; opening a module shows its editor. Keep one coherent study in a project and name material variants clearly.
- Use Settings to configure this computer. A missing profile in an unsigned local workspace is expected; AI provider login and Phynite Cloud login are separate optional connections.
3. Prepare this computer for science
- Open Settings → Compute. Confirm the detected operating system and architecture, available CPU/RAM, and the selected workspace location.
- Install DFT for Quantum ESPRESSO, MD/analysis for LAMMPS and native analysis, or both. Wait for the actual installation status and capability checks; a download finishing alone does not prove the solver is ready.
- Verify the isolation probe. If it is blocked, read the operating-system diagnostic and repair that prerequisite. Do not disable confinement or use an unverified runtime to bypass the message.
- For DFT, install the explicitly selected SSSP Precision or Efficiency library in DFT pseudopotentials, or provide the exact UPF files required by the input. For MD, select a compatible force field and verify element mapping, license, and model source.
- Set a modest CPU/RAM allocation and parallel-job count for the first exercise. Leave room for the operating system and temporary files. More cores do not guarantee faster execution.
4. Run one small, reviewable calculation
- Import a known small structure, inspect species, atom count, cell vectors, coordinates, and units, and retain its original file. Use the silicon tutorial for DFT or the argon tutorial for MD.
- Add the required module and connect its source. For a first DFT exercise, use SCF / Total energy; for MD, review one short Simple stage before adding a larger chain.
- Inspect the exact generated input, method, pseudopotential or force field, sampling, and output settings. Presets are starting points, not evidence of scientific convergence.
- Choose Your computer, then Run. In Review run, inspect the Compute plan and prerequisite list. Resolve blocked runtime, potential, isolation, input, or resource checks before Start run.
- Follow Run history and open the module’s Execution result. Queued means waiting; Running means work has started; Completed means retained results are available. Open Execution log and inspect the numerical result before accepting it.
5. Save, reopen, and protect the result
- Retain the exact input, original structure, solver/runtime identity, potential checksums, provenance, and all artifacts needed by downstream calculations.
- Wait for the app’s save status. Finish or cancel active jobs, stop the launcher, and reopen the same data directory to verify the project and execution record remain available.
- Export a project archive and keep an independent backup for important work. A browser draft, a figure image, and optional Cloud Sync each serve different purposes; none proves all scientific intermediate files were retained.
| If this happens | Next action |
|---|---|
| Start is blocked or the attempt fails immediately | Read the first setup/preflight reason. No solver log is expected if no solver process started. |
| A running solver fails | Keep the input, log tail, error, and available artifacts. Check the first solver error, disk, memory, and physical model. |
| Project or runtime seems missing after restart | Check status, doctor, the actual port, and the original --data-dir before reinstalling or deleting anything. |