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releases/diamond_hpro_deeph_v2/basis/dzp/C.psml

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+<?xml version="1.0" encoding="UTF-8" ?>
+<psml version="1.1" energy_unit="hartree" length_unit="bohr"
+ uuid="297821e0-be41-11e7-6802-e1ff7dfff095"
+ xmlns="http://esl.cecam.org/PSML/ns/1.1">
+<provenance creator="ONCVPSP-3.3.0+psml-3.3.0-73 (scalar-relativistic)"
+ date="2017-10-31">
+<annotation action="semilocal-pseudopotential-generation"
+ action-cont="projectors-generation" />
+<input-file name="oncvpsp-input">
+<![CDATA[# atsym z nc nv iexc psfile
+C 6 1 2 4 upf
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 2.0
+# lmax
+1
+# l rc ep ncon nbas qcut
+0 1.2 0.0 4 7 9.0
+1 1.25 0.0 4 8 9.4
+# lloc lpopt rc5 dvloc0
+4 5 1.2 0.0
+# l nproj debl
+0 2 2.0
+1 2 1.5
+# icmod fcfact
+3 4 1.55
+# epsh1 epsh2 depsh
+-12.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0
+]]>
+</input-file>
+</provenance>
+<pseudo-atom-spec atomic-label="C" atomic-number="6" z-pseudo="4"
+ flavor="Hamann&apos;s oncvpsp" relativity="scalar" spin-dft="no"
+ core-corrections="yes">
+<annotation pseudo-energy="-5.38893868603" />
+<exchange-correlation>
+<annotation oncvpsp-xc-code="4" oncvpsp-xc-type="GGA -- Perdew-Burke-Ernzerhof" />
+<libxc-info number-of-functionals="2">
+<functional name="Perdew, Burke &amp; Ernzerhof (GGA)" type="exchange" id="101" />
+<functional name="Perdew, Burke &amp; Ernzerhof (GGA)" type="correlation"
+ id="130" />
+</libxc-info>
+</exchange-correlation>
+<valence-configuration total-valence-charge="4">
+<shell n="2" l="s" occupation="2" />
+<shell n="2" l="p" occupation="2" />
+</valence-configuration>
+</pseudo-atom-spec>
+<grid npts="457">
+<annotation type="sampled from oncvpsp log grid"
+ recipe="r(i:1..N) = r1*exp(a*(i-1)) + r=0; resampled"
+ recipe-cont="r1: scale; a: step" scale="0.833333333333E-04"
+ step="0.119285708653E-01" delta="0.500000000000E-02" rmax="44.1860389071" />
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releases/diamond_hpro_deeph_v2/basis/dzp/siesta.fdf

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+SystemName   Diamond
+SystemLabel  siesta
+
+NumberOfAtoms        2
+NumberOfSpecies      1
+%block ChemicalSpeciesLabel
+  1 6 C
+%endblock ChemicalSpeciesLabel
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+LatticeConstant    3.567  Ang
+%block LatticeVectors
+    0.0    0.5    0.5
+    0.5    0.0    0.5
+    0.5    0.5    0.0
+%endblock LatticeVectors
+
+AtomicCoordinatesFormat  Fractional
+%block AtomicCoordinatesAndAtomicSpecies
+  0.00    0.00    0.00  1
+  0.25    0.25    0.25  1
+%endblock AtomicCoordinatesAndAtomicSpecies
+
+PAO.BasisSize       DZP
+PAO.BasisType       nodes
+%block PAO.Basis
+C          2
+ n=2   0   2
+   0.000      0.000
+   1.000      1.000
+ n=2   1   2 P
+   0.000      0.000
+   1.000      1.000
+%endblock PAO.Basis
+
+%block kgrid_Monkhorst_Pack
+   4    0    0   0.0
+   0    4    0   0.0
+   0    0    4   0.0
+%endblock kgrid_Monkhorst_Pack
+
+SolutionMethod          diagon
+OccupationFunction      MP
+ElectronicTemperature   0.0000 eV
+MaxSCFIterations        300
+MeshCutoff              320.0 Ry
+DM.Tolerance            1.E-6
+SCF.H.Converge          F
+UseSaveData             F
+DM.UseSaveDM            F
+SpinOrbit               F
+Diag.ParallelOverK      T

releases/diamond_hpro_deeph_v2/data/raman_v3_308/README.md

@@ -0,0 +1,22 @@
+# Large diamond EPC/Raman HPRO training set v3
+
+**Main feature:** Large 308-frame HPRO dataset for diamond EPC/Raman and Hamiltonian training, spanning small FD, random displacement amplitudes, strain, and sc4 transfer frames.
+
+**Source cluster path:** `/capstor/scratch/cscs/apoliukh/diamond_new_data/data`
+
+**Frames copied into this release:** 308
+
+## Contents
+
+Each frame directory contains HPRO/DeepH-compatible files where available:
+
+- `aohamiltonian/hamiltonians.h5`
+- `aohamiltonian/overlaps.h5`
+- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present
+- `meta.release.json` with source path and release metadata
+
+## Notes
+
+- Tiers: equilibrium, tier1_fine, tier2_mid, tier3_wide, single_atom_fd, strain_iso, strain_uni, sc4_prim.
+- Designed for FD-EPC/Raman and ZPR-relevant Hamiltonian learning.
+- The broad distribution exposed objective mismatch: lower H-loss did not guarantee near-Fermi eigenvalue quality.

releases/diamond_hpro_deeph_v2/data/raman_v3_308/frames.txt

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+    }
+  ]
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/params.json

@@ -0,0 +1,74 @@
+{
+  "_doc": "Diamond ML training dataset v3. Random displacements only. DZP target. See summary.md.",
+  "random_seed": 42,
+  "lattice": {
+    "a_conv": 3.567,
+    "_doc_a_conv": "Conventional cubic lattice constant in Angstrom. Diamond DFT-PBE relaxed value."
+  },
+  "tiers": [
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+    {"name": "tier2_mid",   "cell": "conv",  "sc": [3,3,3], "n_per_amp": 20, "amplitudes": [0.03, 0.04, 0.05, 0.06], "seed_offset": 100},
+    {"name": "tier3_wide",  "cell": "conv",  "sc": [3,3,3], "n_per_amp": 20, "amplitudes": [0.08, 0.10, 0.12], "seed_offset": 200},
+    {"name": "single_atom_fd", "cell": "conv", "sc": [3,3,3], "type": "single_atom_fd", "amplitudes": [0.01, 0.02, 0.05, 0.08]},
+    {"name": "strain_iso",  "cell": "conv",  "sc": [3,3,3], "n_per_strain": 5, "strains": [-0.01, -0.005, 0.005, 0.01], "type": "strain_iso", "disp_amp": 0.02, "seed_offset": 300},
+    {"name": "strain_uni",  "cell": "conv",  "sc": [3,3,3], "n_per_strain": 4, "strains": [-0.01, -0.005, 0.005, 0.01], "axes": ["x","y","z"], "type": "strain_uni", "disp_amp": 0.02, "seed_offset": 400},
+    {"name": "sc4_prim",    "cell": "prim",  "sc": [4,4,4], "n_per_amp": 10, "amplitudes": [0.01, 0.03, 0.05], "seed_offset": 500},
+    {"name": "equilibrium", "cell": "both",  "type": "equilibrium"}
+  ],
+  "qe": {
+    "ecutwfc": 80.0,
+    "ecutrho": 320.0,
+    "conv_thr": 1.0e-13,
+    "diagonalization": "david",
+    "mixing_mode": "plain",
+    "mixing_beta": 0.70,
+    "occupations": "fixed",
+    "tprnfor": true,
+    "tstress": true,
+    "k_sc_conv": [3, 3, 3],
+    "k_sc_prim": [3, 3, 3],
+    "nbnd_extra": 80,
+    "_doc_nbnd": "Total nbnd = nelec/2 + nbnd_extra. Diamond C 4 valence -> nelec = 4*natoms; nbnd = 2*natoms + 80."
+  },
+  "pseudo": {
+    "name": "C-PBE-NLCC.upf",
+    "_doc": "Same NLCC pseudo used in dataset B (eiger qe-agent/studies/zg-test/pp/). Fetched on cluster."
+  },
+  "hpro": {
+    "ecutwfn": 30,
+    "basis": "DZP",
+    "interface": "siesta",
+    "conda_env": "epc_ml"
+  },
+  "deeph_e3": {
+    "_doc": "Reference config for downstream training step (not run in this folder).",
+    "cutoff_radius": 7.0,
+    "lmax": 4,
+    "irreps_embed": "64x0e",
+    "irreps_mid": "48x0e+48x1e+40x2e+16x3e+8x4e",
+    "num_blocks": 4,
+    "num_attn_heads": 2,
+    "embedding_smearing": 7.0,
+    "lr": 0.001,
+    "split": [0.8, 0.1, 0.1]
+  },
+  "execution": {
+    "local_mpi_np": 8,
+    "eiger_nodes": 2,
+    "eiger_ntasks": 256,
+    "eiger_npool": 8,
+    "eiger_time": "02:00:00",
+    "eiger_account": "mr33",
+    "eiger_constraint": "mc"
+  },
+  "paths": {
+    "qe_setup": "~/scripts/tools/qe.sh",
+    "siesta": "/home/apolyukhin/soft/siesta-v4.1.5/Obj/siesta",
+    "conda_base": "/home/apolyukhin/anaconda3",
+    "eiger_root": "/capstor/scratch/cscs/apoliukh/diamond_new_data",
+    "eiger_pseudo": "/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp",
+    "eiger_aobasis_src": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis",
+    "eiger_qe_bin": "/users/apoliukh/soft/q-e_eiger/bin",
+    "eiger_conda_init": "/capstor/scratch/cscs/apoliukh/soft/miniforge3/etc/profile.d/conda.sh"
+  }
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/summary.md

@@ -0,0 +1,198 @@
+# Diamond ML Training Dataset C — Handoff
+
+## Goal
+
+Build new diamond ML training set for DeepH-E3 H-model, replacing prior datasets A (16-atom 2×2×2 conv, 50 frames, local) and B (54-atom 3×3×3 prim, 61 frames, Eiger). Target: reliable AO-basis Hamiltonian eigenvalues for FD electron-phonon coupling (Raman) and ZPR. Forces are written by QE for future NequIP training but **NequIP is not trained in this dataset**.
+
+## Provenance
+
+- Prior datasets summary: `example/diamond/2_training/` (A) + `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/` (B)
+- Memory entries: `project_5zg_ml_eigenvalues.md`, `project_diamond_zg_pipeline.md`, `project_eiger_epc_ml_env.md`
+- Paper anchor: arXiv:2601.02938 (DeepH-pack), a-Si recipe (216 at, ecut 60 Ry, k=3×3×3, SIESTA DZP via HPRO)
+
+## Dataset content (308 frames)
+
+| Tier | Cell | Atoms | Frames | Amplitude (Å) | Notes |
+|---|---|---|---|---|---|
+| `tier1_fine` | 3×3×3 conv | 216 | 80 | 0.005, 0.01, 0.015, 0.02 (×20) | linear-response regime, primary FD-EPC training |
+| `tier2_mid` | 3×3×3 conv | 216 | 80 | 0.03, 0.04, 0.05, 0.06 (×20) | curvature sampling, ZG-equivalent |
+| `tier3_wide` | 3×3×3 conv | 216 | 60 | 0.08, 0.10, 0.12 (×20) | anharmonic robustness |
+| `single_atom_fd` | 3×3×3 conv | 216 | 24 | ±0.01, ±0.02, ±0.05, ±0.08 | atom 0, 3 axes × 2 signs × 4 amp; clean FD-derivative reference |
+| `strain_iso` | 3×3×3 conv | 216 | 20 | iso vol ±0.5%, ±1% × 5 disp | volume coupling for ZPR |
+| `strain_uni` | 3×3×3 conv | 216 | 12 | uniaxial xyz ±0.5%, ±1% | uniaxial strain coupling |
+| `sc4_prim` | 4×4×4 prim | 128 | 30 | 0.01, 0.03, 0.05 (×10) | rcut transfer test for DeepH-E3 |
+| `equilibrium` | both | 216, 128 | 2 | — | undisplaced refs |
+
+Total = 308. Manifest at `data/manifest.json`. Flat path list at `data/frames.txt`.
+
+## Convergence parameters
+
+### QE SCF (each frame)
+
+```
+ecutwfc      = 80 Ry
+ecutrho      = 320 Ry
+conv_thr     = 1d-13
+xc           = PBE
+pseudo       = C-PBE-NLCC.upf       (NLCC, dataset B's pseudo)
+diagonalization = david
+mixing_mode  = plain
+mixing_beta  = 0.70
+occupations  = fixed
+nbnd         = 2*nat + 80           (216 at -> nbnd=512; 128 at -> nbnd=336)
+tprnfor      = .true.               (forces written for future NequIP)
+tstress      = .true.
+SCF k-grid   = 3×3×3 in SC          (-> 14.3³ prim equivalent for 216 at,
+                                       12.0³ exact for 128 at)
+```
+
+### HPRO projection (each frame)
+
+```
+basis        = SIESTA DZP            (13 AO/C, 25 target blocks)
+ecutwfn      = 30 Ry
+interface    = siesta + qe-bgw
+output       = aohamiltonian/{hamiltonians.h5, overlaps.h5}
+```
+
+Aobasis source: `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis/` (siesta.fdf, C.ion, siesta.HSX, siesta.STRUCT_OUT all present).
+
+### k-sampling rationale
+
+| Cell | SC k-grid | Primitive equivalent | Meets 9-12³ target? |
+|---|---|---|---|
+| 3×3×3 conv (216 at, N_prim=108) | 3×3×3 | 14.28³ | ✓ exceeds 12³ |
+| 4×4×4 prim (128 at, N_prim=64) | 3×3×3 | 12.00³ | ✓ exact 12³ |
+
+Both blocks share the same SC MP grid → simpler workflow.
+
+## Folder layout
+
+```
+diamond_new_data/
+├── summary.md           (this file)
+├── params.json          (full config; edit before re-running prepare.py)
+├── prepare.py           (generates data/ tree)
+├── run_local.sh         (single-frame local runner)
+├── submit_eiger.sbatch  (SLURM array runner)
+├── data/                (created by prepare.py)
+│   ├── manifest.json
+│   ├── frames.txt       (308 lines, line N = frame N for SLURM)
+│   ├── tier1_fine/frame_001_amp0.005/{scf.in,pw2bgw.in,calc.py}
+│   ├── tier1_fine/frame_002_amp0.005/...
+│   ├── ...
+│   └── equilibrium/{conv,prim}/...
+├── pseudo/              (drop C-PBE-NLCC.upf here on local; symlink on cluster)
+└── aobasis/             (drop SIESTA outputs here on local; symlink on cluster)
+```
+
+Each frame folder contains:
+- `scf.in` — QE input
+- `pw2bgw.in` — VSC dump
+- `calc.py` — HPRO reconstruction (same script structure as dataset B)
+
+After SCF+HPRO, each frame folder gains: `tmp/`, `VSC` (deleted after HPRO), `scf.out`, `pw2bgw.out`, `hpro.log`, `aohamiltonian/{hamiltonians.h5,overlaps.h5}`.
+
+## Eiger mirror
+
+Cluster root: `/capstor/scratch/cscs/apoliukh/diamond_new_data/`
+
+Mirrored layout identical, plus:
+- `pseudo/` → symlink to `/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp/`
+- `aobasis/` → copy from `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis/`
+- `submit_eiger.sbatch` (SLURM array 1–308)
+- `logs/`
+
+## How to run (handoff agent)
+
+### Prerequisites for cluster part
+
+1. **Load qeclaw skills** for cluster interaction (Slurm submit/monitor, scp, scratch quotas).
+2. SSH access as `apoliukh@eiger`. Repo paths assumed.
+3. Conda env `epc_ml` already exists at `/capstor/scratch/cscs/apoliukh/soft/miniforge3/envs/epc_ml` with HPRO installed.
+4. QE binary at `/users/apoliukh/soft/q-e_eiger/bin/{pw.x,pw2bgw.x}`.
+
+### Steps
+
+**(A) Smoke test, 5 frames, local (optional)**
+
+```bash
+cd /home/apolyukhin/Development/epc_ml/example/diamond_new_data
+# pseudo/ and aobasis/ must be populated locally first if running locally
+./run_local.sh tier1_fine/frame_001_amp0.005
+```
+
+**(B) Full run on Eiger**
+
+```bash
+ssh eiger
+cd /capstor/scratch/cscs/apoliukh/diamond_new_data
+mkdir -p logs
+
+# Phase A smoke test: 5 frames first
+sbatch --array=1-5 submit_eiger.sbatch
+# Monitor; verify scf.out converges, VSC is produced, hamiltonians.h5 written.
+
+# Phase B remaining frames
+sbatch --array=6-308 submit_eiger.sbatch
+```
+
+**(C) Validate per-frame**
+
+For each completed frame, check:
+- `scf.out` ends with `JOB DONE.`, `convergence has been achieved`, total force `< 0.5 Ry/au` (large amp tier-3 may exceed; not an error)
+- `aohamiltonian/hamiltonians.h5` exists, file size > 1 MB
+- `aohamiltonian/overlaps.h5` exists
+
+**(D) Pull aohamiltonian to local for downstream training (after all done)**
+
+Plan ~ a few GB total (DeepH-E3 graph builder consumes hamiltonians.h5 + overlaps.h5 + scf.in geometry). Can stay on cluster — DeepH-E3 v2 training also runs on Daint GH200 (lp18 account).
+
+## Compute estimate
+
+Per frame (216 at, ecut 80 Ry, k=3³ MP → ~4 irr k):
+- SCF: ~25–35 min on 256 mc ranks
+- pw2bgw: ~2 min
+- HPRO: ~5–10 min on 1 GH200
+
+Per frame (128 at, k=3³ MP → ~10 irr k): ~15 min SCF.
+
+Cluster compute: 308 frames × 30 min ≈ **155 node-h** (≈ 2.5k mc-CPU-h on 2-node sbatch). With 1 array job at concurrency 20: **~8 h wall**. At 50 concurrent: **~3 h wall**.
+
+## Validation gates (after dataset done, before declaring success)
+
+1. **Bands MAE:** DeepH-E3 v2 vs HPRO DFT, full 6×6×6 prim mesh on UC reference, MAE ≤ 5 meV
+2. **ZPR:** sc=3 paper-lattice ZG (reuse `diamond_zg` workflow), within 5 meV (relax) or 1 meV (tight) of DFPT reference
+3. **EPC FD vs DFPT:** q=Γ on 6×6×6 prim, ≤ 10 % per-mode at ik=1, 3
+4. **On-res Raman EL=5.633 eV:** HPRO_v2/PW32 = 0.95 ± 0.05
+
+## Known constraints / caveats
+
+- `tprnfor=.true.` adds modest cost (~5%); kept for future NequIP forces training, not consumed in this folder
+- `tstress=.true.` adds another modest cost; kept for stress-aware ZPR
+- `nbnd=2*nat+80` empirically sufficient for HPRO Bogoliubov span; increase if HPRO log warns about empty-band residual
+- Single-atom FD block uses **atom 0 only** for clean derivative reference; if needed, generalize later
+- Strained blocks: lattice scaling applied to SC vectors (`sc_lat * (1+s)` iso, `F @ sc_lat` uniaxial); atomic positions still in fractional coords → stay on-lattice under strain
+- DeepH-E3 cutoff 7.0 Å fits 216-at conv (side 10.7 Å) and 128-at prim (side 14.3 Å) safely (cell ≥ 2 × cutoff)
+
+## Decisions locked (do not change without re-running prepare.py)
+
+| Knob | Value |
+|---|---|
+| Lattice constant | 3.567 Å (DFT-PBE relaxed) |
+| 216-at SC kind | conventional cubic 3×3×3 |
+| 128-at SC kind | primitive 4×4×4 |
+| Pseudo | C-PBE-NLCC.upf |
+| ecut | 80 / 320 Ry |
+| SC k-grid | 3×3×3 (both cells) |
+| AO basis | SIESTA DZP |
+| HPRO ecutwfn | 30 Ry |
+| Random seed (base) | 42 |
+
+## Pending tasks for handoff agent
+
+1. Populate `pseudo/` on cluster (symlink to existing) and `aobasis/` (copy from existing)
+2. Submit smoke-test array `--array=1-5` on Eiger; check outputs
+3. If smoke test passes, submit full `--array=6-308`
+4. Monitor; on failures retry single-frame jobs
+5. Once dataset complete, hand back to user for DeepH-E3 v2 training planning

releases/diamond_hpro_deeph_v2/data/zg_endpoints/README.md

@@ -0,0 +1,22 @@
+# Diamond ZG endpoint/reference HPRO labels
+
+**Main feature:** Equilibrium and zero-point-renormalized ZG endpoint structures for sc3..sc8, used as the main ZPR reference and validation target.
+
+**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg`
+
+**Frames copied into this release:** 12
+
+## Contents
+
+Each frame directory contains HPRO/DeepH-compatible files where available:
+
+- `aohamiltonian/hamiltonians.h5`
+- `aohamiltonian/overlaps.h5`
+- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present
+- `meta.release.json` with source path and release metadata
+
+## Notes
+
+- Contains sc3..sc8, each with equil and ZG structures.
+- Endpoint/reference data, not a broad random training distribution.
+- Useful for ZPR gap probes, endpoint fine-tuning, and validating transfer across supercell sizes.

releases/diamond_hpro_deeph_v2/data/zg_train_a0/README.md

@@ -0,0 +1,22 @@
+# A0 original diamond ZG training set
+
+**Main feature:** Original 61-frame 3x3x3 primitive-cell diamond training set that gave the best pre-A6 baseline for ZPR.
+
+**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/data`
+
+**Frames copied into this release:** 61
+
+## Contents
+
+Each frame directory contains HPRO/DeepH-compatible files where available:
+
+- `aohamiltonian/hamiltonians.h5`
+- `aohamiltonian/overlaps.h5`
+- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present
+- `meta.release.json` with source path and release metadata
+
+## Notes
+
+- Contains equilibrium plus disp-01..disp-60.
+- Baseline basin used later for endpoint fine-tuning.
+- Important because larger same-objective datasets improved H-MSE but often worsened the ZPR observable.

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/README.md

@@ -0,0 +1,22 @@
+# A1 clean same-distribution random frames
+
+**Main feature:** Sixty additional random displacement frames, designed to test whether simply adding more similar frames improves ZPR.
+
+**Source cluster path:** `/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data`
+
+**Frames copied into this release:** 60
+
+## Contents
+
+Each frame directory contains HPRO/DeepH-compatible files where available:
+
+- `aohamiltonian/hamiltonians.h5`
+- `aohamiltonian/overlaps.h5`
+- QE/HPRO input files such as `scf.in`, `nscf.in`, `pw2bgw.in`, `calc.py` when present
+- `meta.release.json` with source path and release metadata
+
+## Notes
+
+- Contains disp-061..disp-120.
+- Lowered average Hamiltonian RMSE relative to A0, but worsened near-gap ZPR errors.
+- Useful as a negative-control dataset for objective/observable mismatch.

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 69,
+  "local_idx": 9,
+  "prefix": "diamond-zg-A1-069",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-069",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-069"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-069'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999914915492      0.998908444924      0.999856942816
+  C       0.081950969272      0.083327204846      0.081358691706
+  C       0.000372534643      0.999042058930      0.333507918677
+  C       0.083959737456      0.084215315971      0.417296657318
+  C       0.000314071121      0.997753039935      0.668097300037
+  C       0.087055263423      0.081524371819      0.747660691850
+  C       0.997843033069      0.336363454859      0.000744970193
+  C       0.081306710434      0.417966208995      0.084105210784
+  C       0.999326985351      0.333568018618      0.334328987609
+  C       0.085613840079      0.418442550007      0.414488702246
+  C       0.997634196563      0.331247355508      0.669296571629
+  C       0.082447122362      0.415271284625      0.750760960542
+  C       0.999138016424      0.665786824797      0.002124160464
+  C       0.081631507770      0.752746248509      0.080995947354
+  C       0.002774852329      0.666376751925      0.331877526645
+  C       0.083827780686      0.747764739308      0.418664530188
+  C       0.997475210440      0.667271919452      0.667259671613
+  C       0.084524633436      0.752062469094      0.746138041222
+  C       0.335930084231      0.001462146501      0.997453431648
+  C       0.417332802194      0.086892651645      0.081710105446
+  C       0.335682252702      0.999298422660      0.333346732083
+  C       0.415889090771      0.083077193179      0.418153226211
+  C       0.335240755198      0.002296572446      0.664229638631
+  C       0.418385417539      0.083855231671      0.749466271043
+  C       0.332029766477      0.333286950279      0.001331017160
+  C       0.417997704324      0.415700684893      0.081749872564
+  C       0.332609085453      0.329421712289      0.336541753693
+  C       0.415931237143      0.416571712985      0.415383232360
+  C       0.332589080157      0.336421882183      0.667993028899
+  C       0.418292305741      0.413338007874      0.749837093542
+  C       0.333386495894      0.666177065846      0.000104817979
+  C       0.417306290588      0.747676355068      0.086094533164
+  C       0.335081311366      0.662996945750      0.333202877319
+  C       0.417697151915      0.749071181104      0.415530934583
+  C       0.336295722574      0.665946224064      0.667988958254
+  C       0.416207399161      0.751414301352      0.750373180880
+  C       0.664203242774      0.000522510394      0.000058431958
+  C       0.748384951537      0.085057316874      0.083948770584
+  C       0.668386187604      0.000537858664      0.330513925642
+  C       0.749032992618      0.082072131610      0.416467735725
+  C       0.665434193145      0.002786579715      0.665335410330
+  C       0.749941683986      0.082411239444      0.753586655528
+  C       0.663853244544      0.334028539527      0.000271203337
+  C       0.751572905602      0.415036642329      0.083471864311
+  C       0.665529664509      0.333819653630      0.334689417008
+  C       0.751262931966      0.416223465960      0.418197300023
+  C       0.668702310976      0.331422876828      0.666929184587
+  C       0.749944531324      0.418109756867      0.750840511993
+  C       0.666780902712      0.666735852950      0.000681140519
+  C       0.751118466339      0.749104688635      0.083217448241
+  C       0.666312275207      0.666137818234      0.333391184004
+  C       0.751457424027      0.749058093871      0.418786959916
+  C       0.665724462862      0.664111842053      0.668649473232
+  C       0.750700191845      0.749159353886      0.749170008094
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-069'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-069/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-069'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999914915492      0.998908444924      0.999856942816
+  C       0.081950969272      0.083327204846      0.081358691706
+  C       0.000372534643      0.999042058930      0.333507918677
+  C       0.083959737456      0.084215315971      0.417296657318
+  C       0.000314071121      0.997753039935      0.668097300037
+  C       0.087055263423      0.081524371819      0.747660691850
+  C       0.997843033069      0.336363454859      0.000744970193
+  C       0.081306710434      0.417966208995      0.084105210784
+  C       0.999326985351      0.333568018618      0.334328987609
+  C       0.085613840079      0.418442550007      0.414488702246
+  C       0.997634196563      0.331247355508      0.669296571629
+  C       0.082447122362      0.415271284625      0.750760960542
+  C       0.999138016424      0.665786824797      0.002124160464
+  C       0.081631507770      0.752746248509      0.080995947354
+  C       0.002774852329      0.666376751925      0.331877526645
+  C       0.083827780686      0.747764739308      0.418664530188
+  C       0.997475210440      0.667271919452      0.667259671613
+  C       0.084524633436      0.752062469094      0.746138041222
+  C       0.335930084231      0.001462146501      0.997453431648
+  C       0.417332802194      0.086892651645      0.081710105446
+  C       0.335682252702      0.999298422660      0.333346732083
+  C       0.415889090771      0.083077193179      0.418153226211
+  C       0.335240755198      0.002296572446      0.664229638631
+  C       0.418385417539      0.083855231671      0.749466271043
+  C       0.332029766477      0.333286950279      0.001331017160
+  C       0.417997704324      0.415700684893      0.081749872564
+  C       0.332609085453      0.329421712289      0.336541753693
+  C       0.415931237143      0.416571712985      0.415383232360
+  C       0.332589080157      0.336421882183      0.667993028899
+  C       0.418292305741      0.413338007874      0.749837093542
+  C       0.333386495894      0.666177065846      0.000104817979
+  C       0.417306290588      0.747676355068      0.086094533164
+  C       0.335081311366      0.662996945750      0.333202877319
+  C       0.417697151915      0.749071181104      0.415530934583
+  C       0.336295722574      0.665946224064      0.667988958254
+  C       0.416207399161      0.751414301352      0.750373180880
+  C       0.664203242774      0.000522510394      0.000058431958
+  C       0.748384951537      0.085057316874      0.083948770584
+  C       0.668386187604      0.000537858664      0.330513925642
+  C       0.749032992618      0.082072131610      0.416467735725
+  C       0.665434193145      0.002786579715      0.665335410330
+  C       0.749941683986      0.082411239444      0.753586655528
+  C       0.663853244544      0.334028539527      0.000271203337
+  C       0.751572905602      0.415036642329      0.083471864311
+  C       0.665529664509      0.333819653630      0.334689417008
+  C       0.751262931966      0.416223465960      0.418197300023
+  C       0.668702310976      0.331422876828      0.666929184587
+  C       0.749944531324      0.418109756867      0.750840511993
+  C       0.666780902712      0.666735852950      0.000681140519
+  C       0.751118466339      0.749104688635      0.083217448241
+  C       0.666312275207      0.666137818234      0.333391184004
+  C       0.751457424027      0.749058093871      0.418786959916
+  C       0.665724462862      0.664111842053      0.668649473232
+  C       0.750700191845      0.749159353886      0.749170008094
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-070'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000457134303      0.001626358583      0.997724547310
+  C       0.084130684391      0.087283004262      0.080756023550
+  C       0.005518946339      0.997722595288      0.330750458006
+  C       0.082976973605      0.084743500460      0.418176893309
+  C       0.999731140791      0.000201162874      0.666873912020
+  C       0.082272239697      0.085284620989      0.749645958926
+  C       0.999514654496      0.333091462783      0.002508170688
+  C       0.084206238998      0.413861353855      0.085685591461
+  C       0.999231266804      0.332897855659      0.334042821866
+  C       0.085190266205      0.415247534258      0.416155708928
+  C       0.999329322394      0.334706752514      0.665872967367
+  C       0.082777297214      0.416576079037      0.748837398396
+  C       0.000666846536      0.666486691818      0.998495219948
+  C       0.080789444519      0.752211712355      0.081799091092
+  C       0.002563764670      0.665139886020      0.334795034550
+  C       0.082411814508      0.750198932949      0.416440679748
+  C       0.000807529473      0.667533208588      0.663795674733
+  C       0.083132772318      0.750333445990      0.750269954284
+  C       0.335238566766      0.999307975438      0.998631845691
+  C       0.418848870322      0.081565845885      0.082224214389
+  C       0.332006973953      0.000404195061      0.332802261367
+  C       0.418626755340      0.085710416232      0.414109128371
+  C       0.334612865296      0.000564722723      0.665628611462
+  C       0.414632142785      0.083046357897      0.751129775340
+  C       0.333468967033      0.334652451205      0.998325815800
+  C       0.417574615738      0.415603590560      0.084942602100
+  C       0.333556778662      0.333690678610      0.332809943019
+  C       0.415238440172      0.417534108251      0.414317850628
+  C       0.337548007723      0.332678597011      0.667190298621
+  C       0.416348345273      0.415863360786      0.750864408968
+  C       0.331253617668      0.667521228279      0.999186692779
+  C       0.417479073206      0.751400711546      0.082992172426
+  C       0.334768520795      0.664253468022      0.333327964662
+  C       0.417357908719      0.748955124143      0.417012616932
+  C       0.333995394119      0.663474762749      0.667820603495
+  C       0.417135250106      0.749975306107      0.750421168123
+  C       0.666794594434      0.999595187523      0.999989280545
+  C       0.749571744445      0.083801406215      0.084057356709
+  C       0.664724830153      0.998778646842      0.335358207116
+  C       0.750744097591      0.081370548496      0.416263767277
+  C       0.665432650229      0.998455040465      0.668149653913
+  C       0.749674873829      0.080391130963      0.751202692392
+  C       0.667725590906      0.333004740221      0.999440100786
+  C       0.749526171699      0.413665633442      0.084749575397
+  C       0.669193683884      0.330616286778      0.334835639642
+  C       0.749249480141      0.418534893727      0.416492353298
+  C       0.665650525790      0.335140656066      0.665189532903
+  C       0.756029343080      0.414573462754      0.750540577353
+  C       0.668415951443      0.667541745928      0.996488309546
+  C       0.752768963816      0.749578111595      0.083339350539
+  C       0.663394293404      0.669885806269      0.332483136418
+  C       0.748558462270      0.749630149267      0.419991091184
+  C       0.668235147836      0.664089811930      0.667360035643
+  C       0.752049371598      0.749970093312      0.747997553378
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-070'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-081",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-081"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-081'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.995826415338      0.007204773575      0.011543047110
+  C       0.084533980017      0.085256585800      0.083781661210
+  C       0.992964968510      0.004407658923      0.334151930588
+  C       0.069469780247      0.086979305722      0.419730751531
+  C       0.994328895924      0.004084994883      0.668265335375
+  C       0.083861893339      0.081201447025      0.749521121347
+  C       0.002857993450      0.335324399251      0.998104282253
+  C       0.091892461716      0.418168463797      0.080444652047
+  C       0.000109309732      0.332527971701      0.329906246661
+  C       0.089571634121      0.412542496540      0.419250990789
+  C       0.995675499807      0.328903522064      0.664656617290
+  C       0.092877556437      0.406397619763      0.752821163898
+  C       0.009047530445      0.659615304975      0.000195929081
+  C       0.088606705726      0.746796761264      0.082822571597
+  C       0.993461559504      0.669653050814      0.338836984539
+  C       0.089377909727      0.740501714509      0.416173618342
+  C       0.002072828912      0.667627580201      0.666503199804
+  C       0.083609659155      0.751935558014      0.748315891898
+  C       0.336534670398      0.995666996090      0.003289352909
+  C       0.419171420370      0.082122094698      0.085074378123
+  C       0.330860696868      0.998201021827      0.337443859192
+  C       0.419692744222      0.081518119983      0.410830807424
+  C       0.330522379813      0.009730085266      0.658187436056
+  C       0.411675311281      0.091240248321      0.748007032572
+  C       0.336142909676      0.327953559490      0.999715928360
+  C       0.411196535162      0.418452157501      0.085232801710
+  C       0.331674168270      0.337726901677      0.333701996755
+  C       0.416403193041      0.412576560937      0.421047919746
+  C       0.328812141958      0.333349884290      0.662889192223
+  C       0.421985619996      0.409893775039      0.752337684351
+  C       0.334942147314      0.663703781570      0.002463104755
+  C       0.407993309465      0.750903320459      0.085186187077
+  C       0.331635637288      0.669979361619      0.341027475918
+  C       0.415757885630      0.754960139219      0.415905209475
+  C       0.336871470127      0.672915896569      0.664347610364
+  C       0.414864857771      0.759843643002      0.748147062045
+  C       0.668459842492      0.995931156548      0.997411989679
+  C       0.754212980944      0.088940195692      0.087187489032
+  C       0.660330409277      0.999290324381      0.336579879553
+  C       0.755943236963      0.081554892195      0.414454289320
+  C       0.666284172617      0.000686025693      0.670097318760
+  C       0.745981610512      0.081406377667      0.753488818151
+  C       0.666986837823      0.330568855208      0.996884315009
+  C       0.748272682582      0.414930667166      0.087665772673
+  C       0.664346380047      0.328325840807      0.335687343022
+  C       0.754287198165      0.420999936742      0.409244136041
+  C       0.672333649378      0.330747109472      0.662371112419
+  C       0.752552746287      0.421228940142      0.741558506334
+  C       0.669132010198      0.666067078083      0.997999715597
+  C       0.749021415253      0.745381942967      0.087488876815
+  C       0.667406169479      0.665566620878      0.339003855656
+  C       0.744936904506      0.754316281311      0.420232450743
+  C       0.668250961060      0.668434559046      0.664967861075
+  C       0.751271075626      0.742772063280      0.757319130466
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-081'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-081'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.995826415338      0.007204773575      0.011543047110
+  C       0.084533980017      0.085256585800      0.083781661210
+  C       0.992964968510      0.004407658923      0.334151930588
+  C       0.069469780247      0.086979305722      0.419730751531
+  C       0.994328895924      0.004084994883      0.668265335375
+  C       0.083861893339      0.081201447025      0.749521121347
+  C       0.002857993450      0.335324399251      0.998104282253
+  C       0.091892461716      0.418168463797      0.080444652047
+  C       0.000109309732      0.332527971701      0.329906246661
+  C       0.089571634121      0.412542496540      0.419250990789
+  C       0.995675499807      0.328903522064      0.664656617290
+  C       0.092877556437      0.406397619763      0.752821163898
+  C       0.009047530445      0.659615304975      0.000195929081
+  C       0.088606705726      0.746796761264      0.082822571597
+  C       0.993461559504      0.669653050814      0.338836984539
+  C       0.089377909727      0.740501714509      0.416173618342
+  C       0.002072828912      0.667627580201      0.666503199804
+  C       0.083609659155      0.751935558014      0.748315891898
+  C       0.336534670398      0.995666996090      0.003289352909
+  C       0.419171420370      0.082122094698      0.085074378123
+  C       0.330860696868      0.998201021827      0.337443859192
+  C       0.419692744222      0.081518119983      0.410830807424
+  C       0.330522379813      0.009730085266      0.658187436056
+  C       0.411675311281      0.091240248321      0.748007032572
+  C       0.336142909676      0.327953559490      0.999715928360
+  C       0.411196535162      0.418452157501      0.085232801710
+  C       0.331674168270      0.337726901677      0.333701996755
+  C       0.416403193041      0.412576560937      0.421047919746
+  C       0.328812141958      0.333349884290      0.662889192223
+  C       0.421985619996      0.409893775039      0.752337684351
+  C       0.334942147314      0.663703781570      0.002463104755
+  C       0.407993309465      0.750903320459      0.085186187077
+  C       0.331635637288      0.669979361619      0.341027475918
+  C       0.415757885630      0.754960139219      0.415905209475
+  C       0.336871470127      0.672915896569      0.664347610364
+  C       0.414864857771      0.759843643002      0.748147062045
+  C       0.668459842492      0.995931156548      0.997411989679
+  C       0.754212980944      0.088940195692      0.087187489032
+  C       0.660330409277      0.999290324381      0.336579879553
+  C       0.755943236963      0.081554892195      0.414454289320
+  C       0.666284172617      0.000686025693      0.670097318760
+  C       0.745981610512      0.081406377667      0.753488818151
+  C       0.666986837823      0.330568855208      0.996884315009
+  C       0.748272682582      0.414930667166      0.087665772673
+  C       0.664346380047      0.328325840807      0.335687343022
+  C       0.754287198165      0.420999936742      0.409244136041
+  C       0.672333649378      0.330747109472      0.662371112419
+  C       0.752552746287      0.421228940142      0.741558506334
+  C       0.669132010198      0.666067078083      0.997999715597
+  C       0.749021415253      0.745381942967      0.087488876815
+  C       0.667406169479      0.665566620878      0.339003855656
+  C       0.744936904506      0.754316281311      0.420232450743
+  C       0.668250961060      0.668434559046      0.664967861075
+  C       0.751271075626      0.742772063280      0.757319130466
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 84,
+  "local_idx": 24,
+  "prefix": "diamond-zg-A1-084",
+  "amplitude_ang": 0.03,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-084",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-084"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-084'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.006435473383      0.993446533547      0.004559433991
+  C       0.086824853497      0.079097137148      0.084773997123
+  C       0.999064065948      0.004513340991      0.323667420140
+  C       0.087142086807      0.090539311264      0.403442451519
+  C       0.006656461155      0.007524644672      0.659989474527
+  C       0.076610326207      0.077745647192      0.764850981503
+  C       0.002631886763      0.326497365961      0.005485793265
+  C       0.085480582184      0.410950286677      0.087640716774
+  C       0.011653862819      0.327644210261      0.326863372278
+  C       0.083497826698      0.424494690044      0.414641602388
+  C       0.004558871516      0.333005370013      0.666004327133
+  C       0.079309527413      0.420758437862      0.753730526635
+  C       0.004146415232      0.667683942370      0.998185417303
+  C       0.089660094891      0.751707401793      0.075610766816
+  C       0.003885071108      0.661010519423      0.335217672702
+  C       0.092584363040      0.748237470949      0.413986926413
+  C       0.006141184596      0.664582471431      0.669661153318
+  C       0.083306791175      0.756562145462      0.748753118567
+  C       0.336547567631      0.002975053713      0.999385117176
+  C       0.415315622173      0.077313398188      0.094111896423
+  C       0.331971888919      0.002983227684      0.328967656168
+  C       0.412998588464      0.076628798759      0.412461569518
+  C       0.340596961415      0.992305185347      0.661531901970
+  C       0.419081497311      0.074986830014      0.749746011317
+  C       0.336463985147      0.333442640566      0.997366031060
+  C       0.407483526423      0.426935595489      0.080219250760
+  C       0.330391109486      0.327745934202      0.339943879740
+  C       0.422404780128      0.412406510229      0.420411825266
+  C       0.327239573897      0.336672804676      0.666432224827
+  C       0.414205167424      0.408937318512      0.754415653755
+  C       0.328539942897      0.667757940545      0.998129703769
+  C       0.415369915242      0.749137623899      0.081394692739
+  C       0.334144927686      0.673278023939      0.330571176573
+  C       0.421609420501      0.741383637941      0.425254060478
+  C       0.333052531387      0.663289437448      0.671592416835
+  C       0.409910294836      0.751941193483      0.756185790301
+  C       0.668173630903      0.998666443228      0.001742497496
+  C       0.750986794921      0.077749525167      0.086985339653
+  C       0.664824977678      0.995739128878      0.337459179320
+  C       0.758275426220      0.086335540500      0.415684300124
+  C       0.670446462735      0.994900986637      0.669404009176
+  C       0.746976602523      0.085727539290      0.748831116757
+  C       0.660131709144      0.338888539087      0.003725457283
+  C       0.757558021476      0.412486232637      0.076445705149
+  C       0.670499406379      0.329656596882      0.339371359618
+  C       0.744527287422      0.417102369436      0.416596647016
+  C       0.667438383083      0.331068229446      0.672446583691
+  C       0.754445338316      0.417506749772      0.745425390361
+  C       0.668415193066      0.668849053902      0.994478412627
+  C       0.749672384412      0.752034913204      0.086430809427
+  C       0.671732774472      0.664993802065      0.334415043556
+  C       0.759112555179      0.749914209638      0.412283326591
+  C       0.667747233237      0.667868564664      0.662057205268
+  C       0.748692374292      0.756380063246      0.748748144750
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-084'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-084/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-084'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.006435473383      0.993446533547      0.004559433991
+  C       0.086824853497      0.079097137148      0.084773997123
+  C       0.999064065948      0.004513340991      0.323667420140
+  C       0.087142086807      0.090539311264      0.403442451519
+  C       0.006656461155      0.007524644672      0.659989474527
+  C       0.076610326207      0.077745647192      0.764850981503
+  C       0.002631886763      0.326497365961      0.005485793265
+  C       0.085480582184      0.410950286677      0.087640716774
+  C       0.011653862819      0.327644210261      0.326863372278
+  C       0.083497826698      0.424494690044      0.414641602388
+  C       0.004558871516      0.333005370013      0.666004327133
+  C       0.079309527413      0.420758437862      0.753730526635
+  C       0.004146415232      0.667683942370      0.998185417303
+  C       0.089660094891      0.751707401793      0.075610766816
+  C       0.003885071108      0.661010519423      0.335217672702
+  C       0.092584363040      0.748237470949      0.413986926413
+  C       0.006141184596      0.664582471431      0.669661153318
+  C       0.083306791175      0.756562145462      0.748753118567
+  C       0.336547567631      0.002975053713      0.999385117176
+  C       0.415315622173      0.077313398188      0.094111896423
+  C       0.331971888919      0.002983227684      0.328967656168
+  C       0.412998588464      0.076628798759      0.412461569518
+  C       0.340596961415      0.992305185347      0.661531901970
+  C       0.419081497311      0.074986830014      0.749746011317
+  C       0.336463985147      0.333442640566      0.997366031060
+  C       0.407483526423      0.426935595489      0.080219250760
+  C       0.330391109486      0.327745934202      0.339943879740
+  C       0.422404780128      0.412406510229      0.420411825266
+  C       0.327239573897      0.336672804676      0.666432224827
+  C       0.414205167424      0.408937318512      0.754415653755
+  C       0.328539942897      0.667757940545      0.998129703769
+  C       0.415369915242      0.749137623899      0.081394692739
+  C       0.334144927686      0.673278023939      0.330571176573
+  C       0.421609420501      0.741383637941      0.425254060478
+  C       0.333052531387      0.663289437448      0.671592416835
+  C       0.409910294836      0.751941193483      0.756185790301
+  C       0.668173630903      0.998666443228      0.001742497496
+  C       0.750986794921      0.077749525167      0.086985339653
+  C       0.664824977678      0.995739128878      0.337459179320
+  C       0.758275426220      0.086335540500      0.415684300124
+  C       0.670446462735      0.994900986637      0.669404009176
+  C       0.746976602523      0.085727539290      0.748831116757
+  C       0.660131709144      0.338888539087      0.003725457283
+  C       0.757558021476      0.412486232637      0.076445705149
+  C       0.670499406379      0.329656596882      0.339371359618
+  C       0.744527287422      0.417102369436      0.416596647016
+  C       0.667438383083      0.331068229446      0.672446583691
+  C       0.754445338316      0.417506749772      0.745425390361
+  C       0.668415193066      0.668849053902      0.994478412627
+  C       0.749672384412      0.752034913204      0.086430809427
+  C       0.671732774472      0.664993802065      0.334415043556
+  C       0.759112555179      0.749914209638      0.412283326591
+  C       0.667747233237      0.667868564664      0.662057205268
+  C       0.748692374292      0.756380063246      0.748748144750
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 86,
+  "local_idx": 26,
+  "prefix": "diamond-zg-A1-086",
+  "amplitude_ang": 0.03,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-086",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-086"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-086'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.998160683080      0.995493391328      0.997576639822
+  C       0.081430340834      0.088389978351      0.079385554027
+  C       0.990530567184      0.007890797795      0.334253428892
+  C       0.083868511802      0.087659023761      0.418944684997
+  C       0.000207679726      0.995882331842      0.667005185254
+  C       0.078566776101      0.087243513001      0.747207271573
+  C       0.011227808278      0.331277712165      0.993387394678
+  C       0.088858395389      0.419991105340      0.072725024046
+  C       0.002040320869      0.334221107578      0.329643462997
+  C       0.083255170584      0.419022155378      0.414780492955
+  C       0.999216468429      0.334841841604      0.663105521692
+  C       0.080684324776      0.420611719407      0.752554310303
+  C       0.006556304381      0.664849960697      0.000007810747
+  C       0.088528994302      0.748289999700      0.081214766882
+  C       0.001529252855      0.661039956055      0.335468770761
+  C       0.089787510682      0.748928624617      0.408081439437
+  C       0.994174715762      0.662365888745      0.676505112612
+  C       0.078663497209      0.754274526372      0.753452750910
+  C       0.338971118983      0.996091984671      0.998574494598
+  C       0.410344827200      0.085851701556      0.079728617413
+  C       0.335617821676      0.994812568112      0.332738895885
+  C       0.423616751638      0.074583995220      0.417496295352
+  C       0.340047826704      0.995738262487      0.658325907289
+  C       0.417379219441      0.076742136616      0.752240475219
+  C       0.339174905085      0.330556411057      0.995427048470
+  C       0.416501117466      0.423096358660      0.082599833199
+  C       0.330852755374      0.339094427007      0.332757404114
+  C       0.412618324677      0.417919633560      0.422490086501
+  C       0.326213094924      0.337700651266      0.669523770199
+  C       0.428448022127      0.416298102776      0.740646876587
+  C       0.334535732905      0.661732472632      0.998294811144
+  C       0.419112910721      0.751169870940      0.081401152523
+  C       0.331531497583      0.671947842554      0.335482982785
+  C       0.414444437186      0.748626437541      0.428609217243
+  C       0.327627477952      0.678384410378      0.658442379150
+  C       0.414630625627      0.744814310306      0.757266209170
+  C       0.672588959180      0.006014919343      0.989853399858
+  C       0.751683871745      0.085900869039      0.089525128835
+  C       0.668155520538      0.002436880028      0.333634590495
+  C       0.752361989265      0.080790784129      0.412743501054
+  C       0.666613350021      0.000348371340      0.668866449198
+  C       0.747383403293      0.080073873497      0.764995000451
+  C       0.666108306203      0.328272082419      0.000626090076
+  C       0.752188243650      0.427200502519      0.076313649119
+  C       0.666039882941      0.338124758659      0.330894243692
+  C       0.749030884029      0.417488870352      0.418097878185
+  C       0.664650713200      0.327367140528      0.674350792594
+  C       0.760563246645      0.416233111116      0.748071288219
+  C       0.656856186351      0.665982845652      0.005265683104
+  C       0.755846645172      0.738587066144      0.083372031665
+  C       0.657226942966      0.672501950339      0.337534121876
+  C       0.750482149049      0.754934383469      0.413283997261
+  C       0.664854505811      0.665075136529      0.672739229074
+  C       0.746373344394      0.756969126969      0.746678854033
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-086'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-086/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-086'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.998160683080      0.995493391328      0.997576639822
+  C       0.081430340834      0.088389978351      0.079385554027
+  C       0.990530567184      0.007890797795      0.334253428892
+  C       0.083868511802      0.087659023761      0.418944684997
+  C       0.000207679726      0.995882331842      0.667005185254
+  C       0.078566776101      0.087243513001      0.747207271573
+  C       0.011227808278      0.331277712165      0.993387394678
+  C       0.088858395389      0.419991105340      0.072725024046
+  C       0.002040320869      0.334221107578      0.329643462997
+  C       0.083255170584      0.419022155378      0.414780492955
+  C       0.999216468429      0.334841841604      0.663105521692
+  C       0.080684324776      0.420611719407      0.752554310303
+  C       0.006556304381      0.664849960697      0.000007810747
+  C       0.088528994302      0.748289999700      0.081214766882
+  C       0.001529252855      0.661039956055      0.335468770761
+  C       0.089787510682      0.748928624617      0.408081439437
+  C       0.994174715762      0.662365888745      0.676505112612
+  C       0.078663497209      0.754274526372      0.753452750910
+  C       0.338971118983      0.996091984671      0.998574494598
+  C       0.410344827200      0.085851701556      0.079728617413
+  C       0.335617821676      0.994812568112      0.332738895885
+  C       0.423616751638      0.074583995220      0.417496295352
+  C       0.340047826704      0.995738262487      0.658325907289
+  C       0.417379219441      0.076742136616      0.752240475219
+  C       0.339174905085      0.330556411057      0.995427048470
+  C       0.416501117466      0.423096358660      0.082599833199
+  C       0.330852755374      0.339094427007      0.332757404114
+  C       0.412618324677      0.417919633560      0.422490086501
+  C       0.326213094924      0.337700651266      0.669523770199
+  C       0.428448022127      0.416298102776      0.740646876587
+  C       0.334535732905      0.661732472632      0.998294811144
+  C       0.419112910721      0.751169870940      0.081401152523
+  C       0.331531497583      0.671947842554      0.335482982785
+  C       0.414444437186      0.748626437541      0.428609217243
+  C       0.327627477952      0.678384410378      0.658442379150
+  C       0.414630625627      0.744814310306      0.757266209170
+  C       0.672588959180      0.006014919343      0.989853399858
+  C       0.751683871745      0.085900869039      0.089525128835
+  C       0.668155520538      0.002436880028      0.333634590495
+  C       0.752361989265      0.080790784129      0.412743501054
+  C       0.666613350021      0.000348371340      0.668866449198
+  C       0.747383403293      0.080073873497      0.764995000451
+  C       0.666108306203      0.328272082419      0.000626090076
+  C       0.752188243650      0.427200502519      0.076313649119
+  C       0.666039882941      0.338124758659      0.330894243692
+  C       0.749030884029      0.417488870352      0.418097878185
+  C       0.664650713200      0.327367140528      0.674350792594
+  C       0.760563246645      0.416233111116      0.748071288219
+  C       0.656856186351      0.665982845652      0.005265683104
+  C       0.755846645172      0.738587066144      0.083372031665
+  C       0.657226942966      0.672501950339      0.337534121876
+  C       0.750482149049      0.754934383469      0.413283997261
+  C       0.664854505811      0.665075136529      0.672739229074
+  C       0.746373344394      0.756969126969      0.746678854033
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 88,
+  "local_idx": 28,
+  "prefix": "diamond-zg-A1-088",
+  "amplitude_ang": 0.03,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-088",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-088"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-088'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.001908698191      0.998727089662      0.002975587213
+  C       0.081481551945      0.087503373362      0.083679360960
+  C       0.996000623329      0.998336570347      0.340557401449
+  C       0.079614733051      0.084612479460      0.418456090431
+  C       0.995556337914      0.011102762127      0.665251806564
+  C       0.084625947661      0.076762806824      0.751238412004
+  C       0.001679386972      0.340986414263      0.998798517115
+  C       0.070469166833      0.426765089537      0.083939198841
+  C       0.995502224742      0.332845615847      0.337757195995
+  C       0.084812990060      0.418544586369      0.413273536205
+  C       0.005601913654      0.329155075994      0.666652158214
+  C       0.085547519332      0.422499243760      0.754629381059
+  C       0.993494069435      0.669478284889      0.001133476415
+  C       0.078779586574      0.749479880274      0.082178073683
+  C       0.007194166015      0.660382054638      0.330679769039
+  C       0.076622357877      0.750884150305      0.422754874090
+  C       0.008282026091      0.657312333873      0.666410390952
+  C       0.083474450671      0.754744070885      0.748172693065
+  C       0.335321547138      0.000985013559      0.999530129463
+  C       0.416903127455      0.081781268561      0.082045667526
+  C       0.328604072389      0.007660984422      0.323551470316
+  C       0.421692871992      0.083640420612      0.416160293931
+  C       0.337010152814      0.987652964308      0.666487267187
+  C       0.409743019655      0.076763918862      0.757814452710
+  C       0.329097774494      0.341152716757      0.003170704878
+  C       0.416429891259      0.416547088144      0.081882754298
+  C       0.330129788739      0.335465781650      0.339145163125
+  C       0.413511910347      0.413756634533      0.425575120661
+  C       0.337454964392      0.329020258062      0.668597910227
+  C       0.419732500035      0.411749234109      0.748298585529
+  C       0.335692674341      0.672355536873      0.996439374364
+  C       0.405499763596      0.759437268149      0.089739310070
+  C       0.332165604365      0.669785490667      0.335263228451
+  C       0.414472959389      0.752453358357      0.416344719378
+  C       0.333570150859      0.668212988107      0.668585199023
+  C       0.405348936868      0.752082495420      0.749593546134
+  C       0.666329355127      0.996210113197      0.001230289962
+  C       0.753770453059      0.081991221065      0.083935314547
+  C       0.659309474715      0.003687679182      0.340362912402
+  C       0.743608213216      0.081663127566      0.424467774918
+  C       0.665624111585      0.004068569821      0.667999683104
+  C       0.751105130860      0.090691373852      0.748195096755
+  C       0.663543432149      0.335023844659      0.995723651016
+  C       0.748079647050      0.421228617802      0.078925270411
+  C       0.664780072250      0.333609440276      0.331268368311
+  C       0.756209950496      0.412248169039      0.415743721037
+  C       0.667035623505      0.327125956555      0.676549234525
+  C       0.751627813424      0.420698905092      0.754028976248
+  C       0.666342463525      0.676024839066      0.992840733141
+  C       0.756462266657      0.751070089693      0.085333868635
+  C       0.672987178526      0.659109591599      0.331370572241
+  C       0.754128904603      0.751052843174      0.410095524189
+  C       0.661931932162      0.666431641630      0.674254580119
+  C       0.756610597501      0.748168088771      0.740343674883
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-088'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-088/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-088'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.001908698191      0.998727089662      0.002975587213
+  C       0.081481551945      0.087503373362      0.083679360960
+  C       0.996000623329      0.998336570347      0.340557401449
+  C       0.079614733051      0.084612479460      0.418456090431
+  C       0.995556337914      0.011102762127      0.665251806564
+  C       0.084625947661      0.076762806824      0.751238412004
+  C       0.001679386972      0.340986414263      0.998798517115
+  C       0.070469166833      0.426765089537      0.083939198841
+  C       0.995502224742      0.332845615847      0.337757195995
+  C       0.084812990060      0.418544586369      0.413273536205
+  C       0.005601913654      0.329155075994      0.666652158214
+  C       0.085547519332      0.422499243760      0.754629381059
+  C       0.993494069435      0.669478284889      0.001133476415
+  C       0.078779586574      0.749479880274      0.082178073683
+  C       0.007194166015      0.660382054638      0.330679769039
+  C       0.076622357877      0.750884150305      0.422754874090
+  C       0.008282026091      0.657312333873      0.666410390952
+  C       0.083474450671      0.754744070885      0.748172693065
+  C       0.335321547138      0.000985013559      0.999530129463
+  C       0.416903127455      0.081781268561      0.082045667526
+  C       0.328604072389      0.007660984422      0.323551470316
+  C       0.421692871992      0.083640420612      0.416160293931
+  C       0.337010152814      0.987652964308      0.666487267187
+  C       0.409743019655      0.076763918862      0.757814452710
+  C       0.329097774494      0.341152716757      0.003170704878
+  C       0.416429891259      0.416547088144      0.081882754298
+  C       0.330129788739      0.335465781650      0.339145163125
+  C       0.413511910347      0.413756634533      0.425575120661
+  C       0.337454964392      0.329020258062      0.668597910227
+  C       0.419732500035      0.411749234109      0.748298585529
+  C       0.335692674341      0.672355536873      0.996439374364
+  C       0.405499763596      0.759437268149      0.089739310070
+  C       0.332165604365      0.669785490667      0.335263228451
+  C       0.414472959389      0.752453358357      0.416344719378
+  C       0.333570150859      0.668212988107      0.668585199023
+  C       0.405348936868      0.752082495420      0.749593546134
+  C       0.666329355127      0.996210113197      0.001230289962
+  C       0.753770453059      0.081991221065      0.083935314547
+  C       0.659309474715      0.003687679182      0.340362912402
+  C       0.743608213216      0.081663127566      0.424467774918
+  C       0.665624111585      0.004068569821      0.667999683104
+  C       0.751105130860      0.090691373852      0.748195096755
+  C       0.663543432149      0.335023844659      0.995723651016
+  C       0.748079647050      0.421228617802      0.078925270411
+  C       0.664780072250      0.333609440276      0.331268368311
+  C       0.756209950496      0.412248169039      0.415743721037
+  C       0.667035623505      0.327125956555      0.676549234525
+  C       0.751627813424      0.420698905092      0.754028976248
+  C       0.666342463525      0.676024839066      0.992840733141
+  C       0.756462266657      0.751070089693      0.085333868635
+  C       0.672987178526      0.659109591599      0.331370572241
+  C       0.754128904603      0.751052843174      0.410095524189
+  C       0.661931932162      0.666431641630      0.674254580119
+  C       0.756610597501      0.748168088771      0.740343674883
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 101,
+  "local_idx": 41,
+  "prefix": "diamond-zg-A1-101",
+  "amplitude_ang": 0.08,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-101",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-101"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-101'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.989529115799      0.018409250955      0.995345329904
+  C       0.066308301600      0.073541768896      0.112493554512
+  C       0.030762619601      0.990324486601      0.307241869832
+  C       0.093317935072      0.071887876807      0.429642526327
+  C       0.008068055870      0.006892574920      0.672818328767
+  C       0.084450773133      0.087294750262      0.751199556282
+  C       0.001495879141      0.338488172830      0.015493704870
+  C       0.099614214487      0.396375538089      0.066391199534
+  C       0.011214463638      0.324659874460      0.333826128672
+  C       0.078447772262      0.425465352656      0.408093631770
+  C       0.014586025876      0.350006201509      0.655836551137
+  C       0.056039906896      0.425856576187      0.747696818775
+  C       0.993632177480      0.660310216177      0.004110938465
+  C       0.089622871482      0.743606264855      0.069518850998
+  C       0.011259397076      0.666172627285      0.334560431196
+  C       0.091567047182      0.765020930502      0.400622374499
+  C       0.985913160620      0.686273342498      0.670175018740
+  C       0.092719928455      0.749003269688      0.743951349533
+  C       0.332683516064      0.988657358113      0.012274204750
+  C       0.419949514008      0.102604596005      0.079505461047
+  C       0.333801056119      0.004045892796      0.337976025596
+  C       0.405670065092      0.078210821474      0.426831208464
+  C       0.351075124713      0.966368490190      0.672674044773
+  C       0.407182029225      0.090925273915      0.752611898407
+  C       0.346760366737      0.312503004469      0.988209664149
+  C       0.408810369856      0.434726154411      0.070742096109
+  C       0.332747939580      0.355620817208      0.342150768255
+  C       0.418081089984      0.411356964014      0.413673387457
+  C       0.360282386447      0.305181808893      0.678906441494
+  C       0.434060038594      0.413500800171      0.750974557449
+  C       0.337072700797      0.681462056329      0.993400341918
+  C       0.409967318611      0.745314738873      0.092977085058
+  C       0.327771946071      0.672472932909      0.341025202458
+  C       0.392974195424      0.770992833634      0.424330533573
+  C       0.362522266538      0.665225454866      0.652979263875
+  C       0.438923007445      0.749935295933      0.750389587365
+  C       0.666955860887      0.992912171153      0.007557556385
+  C       0.756945026568      0.074104999768      0.080510144331
+  C       0.663194637604      0.997723091259      0.348443518595
+  C       0.740613801476      0.111925026033      0.402523362533
+  C       0.653408165503      0.022921566006      0.660269818888
+  C       0.754056407867      0.069551849620      0.749615103796
+  C       0.661515622891      0.354248431002      0.000731040127
+  C       0.762440828465      0.413444207389      0.089669806416
+  C       0.678770580487      0.315519733092      0.322176092902
+  C       0.741627916266      0.411113087801      0.430350962805
+  C       0.646850136286      0.325528354194      0.705563337059
+  C       0.756343668232      0.404475039317      0.748521509307
+  C       0.671890061008      0.675048403389      0.992808428995
+  C       0.744291821091      0.732663600000      0.087855641240
+  C       0.687466439787      0.675882123532      0.317926843092
+  C       0.741608888563      0.761877650663      0.422566299654
+  C       0.684997550104      0.658069683745      0.665265488695
+  C       0.746689150395      0.765050875234      0.755331602901
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-101'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-101/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-101'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.989529115799      0.018409250955      0.995345329904
+  C       0.066308301600      0.073541768896      0.112493554512
+  C       0.030762619601      0.990324486601      0.307241869832
+  C       0.093317935072      0.071887876807      0.429642526327
+  C       0.008068055870      0.006892574920      0.672818328767
+  C       0.084450773133      0.087294750262      0.751199556282
+  C       0.001495879141      0.338488172830      0.015493704870
+  C       0.099614214487      0.396375538089      0.066391199534
+  C       0.011214463638      0.324659874460      0.333826128672
+  C       0.078447772262      0.425465352656      0.408093631770
+  C       0.014586025876      0.350006201509      0.655836551137
+  C       0.056039906896      0.425856576187      0.747696818775
+  C       0.993632177480      0.660310216177      0.004110938465
+  C       0.089622871482      0.743606264855      0.069518850998
+  C       0.011259397076      0.666172627285      0.334560431196
+  C       0.091567047182      0.765020930502      0.400622374499
+  C       0.985913160620      0.686273342498      0.670175018740
+  C       0.092719928455      0.749003269688      0.743951349533
+  C       0.332683516064      0.988657358113      0.012274204750
+  C       0.419949514008      0.102604596005      0.079505461047
+  C       0.333801056119      0.004045892796      0.337976025596
+  C       0.405670065092      0.078210821474      0.426831208464
+  C       0.351075124713      0.966368490190      0.672674044773
+  C       0.407182029225      0.090925273915      0.752611898407
+  C       0.346760366737      0.312503004469      0.988209664149
+  C       0.408810369856      0.434726154411      0.070742096109
+  C       0.332747939580      0.355620817208      0.342150768255
+  C       0.418081089984      0.411356964014      0.413673387457
+  C       0.360282386447      0.305181808893      0.678906441494
+  C       0.434060038594      0.413500800171      0.750974557449
+  C       0.337072700797      0.681462056329      0.993400341918
+  C       0.409967318611      0.745314738873      0.092977085058
+  C       0.327771946071      0.672472932909      0.341025202458
+  C       0.392974195424      0.770992833634      0.424330533573
+  C       0.362522266538      0.665225454866      0.652979263875
+  C       0.438923007445      0.749935295933      0.750389587365
+  C       0.666955860887      0.992912171153      0.007557556385
+  C       0.756945026568      0.074104999768      0.080510144331
+  C       0.663194637604      0.997723091259      0.348443518595
+  C       0.740613801476      0.111925026033      0.402523362533
+  C       0.653408165503      0.022921566006      0.660269818888
+  C       0.754056407867      0.069551849620      0.749615103796
+  C       0.661515622891      0.354248431002      0.000731040127
+  C       0.762440828465      0.413444207389      0.089669806416
+  C       0.678770580487      0.315519733092      0.322176092902
+  C       0.741627916266      0.411113087801      0.430350962805
+  C       0.646850136286      0.325528354194      0.705563337059
+  C       0.756343668232      0.404475039317      0.748521509307
+  C       0.671890061008      0.675048403389      0.992808428995
+  C       0.744291821091      0.732663600000      0.087855641240
+  C       0.687466439787      0.675882123532      0.317926843092
+  C       0.741608888563      0.761877650663      0.422566299654
+  C       0.684997550104      0.658069683745      0.665265488695
+  C       0.746689150395      0.765050875234      0.755331602901
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-107/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')