dpdata

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Using the DP model to predict the energy of each frame structure in the LAMMPS trajectory

1

### Summary I now have a lambps trajectory that contains many structures, but these structures are not the original lambps trajectory structure, but some extracted molecular clusters. Therefore, the number...

XuFanffei

Add unit conversion and nopbc occasion for quip/gap/xyz

1

- Common units of energy and force are converted to eV and eV/angstrom to adapt datasets in such format. - The "nopbc" is applied when Lattice information does not exist.

SchrodingersCattt

Enable loading of virials for 'qe/cp/traj' if prefix.str file is present

1

Currently the virials are not read when reading a QE cp.x MD. But the stresses are printed in the `prefix.str` by default. This PR adds support to load virials if...

rashidrafeek

**Summary** When I used vasp's machine learning to simulate aimd, the structure obtained through his OUTCAR combined with dpdata was much less than the actual simulated structure, and I found...

HYEPIC

supported non-orthogonal cells for amber/md

1

calls an external method `ase.geometry.cellpar_to_cell`. I am not sure if someone could rewrite it...

njzjz

A more efficient way of reading MD trajectory

3

In the workflow, we do not need to read every frame of trajectory, but only what we want. So, we should firstly make the following dict to map the frame...

njzjz

Not all energy calculated in energy.raw during 02.fp step

2

**Summary** Sometimes, energy.raw file at iteration.0000x/02.fp/ doesn't have all the task's energy. For example, when implementing 02.fp step with 30 tasks, other files such as coord.raw, box.raw have all 30...

anseongpark

[BUG] LabeledSystem from OUTCAR not working

6

**Summary** The generation of a LabeledSystem from an OUTCAR file is not working (anymore, since version 0.2.6). Running on CentOS 8 with python 3.7.9. **Steps to Reproduce** `dsys = dpdata.LabeledSystem('OUTCAR.out',...

hoba87

ibrav > 1 not supported yet.

3

Dear developers/users, I am facing an issue while using dpdata on Quantum Espresso files. I have scf0.in and scf0.out files in the same folder of my Python script with dpdata...

francescomambretti

**Summary** When dpdata read `'qe/cp/traj'` with unit `angstrom` without '.cel' file, it will generate wrong result. dpdata 0.2.6 **Steps to Reproduce** Files list without `cp.cel` ``` cp.in cp.pos ``` `cp.in`...

LavendaRaphael