Add files using upload-large-folder tool

logs/checksums.pid

@@ -0,0 +1 @@
+158533

logs/checksums.sbatch

@@ -0,0 +1,28 @@
+#!/bin/bash
+#SBATCH --job-name=hf_cksum
+#SBATCH --account=mr33
+#SBATCH --partition=normal
+#SBATCH --constraint=mc
+#SBATCH --nodes=1
+#SBATCH --ntasks=1
+#SBATCH --time=00:30:00
+#SBATCH --output=/capstor/scratch/cscs/apoliukh/hf_epc_ml_data_upload/logs/checksums_%j.out
+#SBATCH --error=/capstor/scratch/cscs/apoliukh/hf_epc_ml_data_upload/logs/checksums_%j.err
+set -euo pipefail
+REL=/capstor/scratch/cscs/apoliukh/hf_epc_ml_data_upload/releases/diamond_hpro_deeph_v2
+cd "$REL"
+rm -f checksums.sha256 checksums.sha256.tmp
+total=$(find . -type f ! -name checksums.sha256 ! -name checksums.sha256.tmp -print | wc -l)
+echo "START $(date -Is) total=$total host=$(hostname)"
+i=0
+while IFS= read -r -d "" f; do
+  sha256sum "$f" >> checksums.sha256.tmp
+  i=$((i+1))
+  if [ $((i % 100)) -eq 0 ]; then
+    echo "HASHED $i/$total $(date -Is)"
+  fi
+done < <(find . -type f ! -name checksums.sha256 ! -name checksums.sha256.tmp -print0 | sort -z)
+mv checksums.sha256.tmp checksums.sha256
+echo "DONE $i/$total $(date -Is)"
+wc -l checksums.sha256
+du -sh checksums.sha256

logs/checksums_20260518_193930.log

@@ -0,0 +1,12 @@
+START 2026-05-18T19:39:30+02:00 total=4179
+HASHED 100/4179 2026-05-18T19:39:36+02:00
+HASHED 200/4179 2026-05-18T19:40:00+02:00
+HASHED 300/4179 2026-05-18T19:41:24+02:00
+HASHED 400/4179 2026-05-18T19:43:23+02:00
+HASHED 500/4179 2026-05-18T19:45:25+02:00
+HASHED 600/4179 2026-05-18T19:47:17+02:00
+HASHED 700/4179 2026-05-18T19:49:10+02:00
+HASHED 800/4179 2026-05-18T19:51:09+02:00
+HASHED 900/4179 2026-05-18T19:53:08+02:00
+HASHED 1000/4179 2026-05-18T19:55:00+02:00
+HASHED 1100/4179 2026-05-18T19:56:53+02:00

logs/checksums_7197130.err

@@ -0,0 +1 @@
+slurmstepd: error: *** JOB 7197130 ON nid001871 CANCELLED AT 2026-05-18T19:55:55 ***

logs/checksums_7197130.out

@@ -0,0 +1,5 @@
+START 2026-05-18T19:49:20+02:00 total=4179 host=nid001871
+HASHED 100/4179 2026-05-18T19:50:03+02:00
+HASHED 200/4179 2026-05-18T19:50:50+02:00
+HASHED 300/4179 2026-05-18T19:52:16+02:00
+HASHED 400/4179 2026-05-18T19:54:16+02:00

logs/hf_upload.pid

@@ -0,0 +1 @@
+129309

logs/hf_upload_20260518_195652.log

@@ -0,0 +1,26 @@
+START 2026-05-18T19:56:52+02:00 host=eiger-ln002
+/capstor/scratch/cscs/apoliukh/hf_upload_venv/lib/python3.13/site-packages/huggingface_hub/constants.py:277: FutureWarning: The `HF_HUB_ENABLE_HF_TRANSFER` environment variable is deprecated as 'hf_transfer' is not used anymore. Please use `HF_XET_HIGH_PERFORMANCE` instead to enable high performance transfer with Xet. Visit https://huggingface.co/docs/huggingface_hub/package_reference/environment_variables#hfxethighperformance for more details.
+  warnings.warn(
+Warning: You are about to upload a large folder to the Hub using `hf upload-large-folder`. This is a new feature so feedback is very welcome!
+
+A few things to keep in mind:
+  - Repository limits still apply: https://huggingface.co/docs/hub/repositories-recommendations
+  - Do not start several processes in parallel.
+  - You can interrupt and resume the process at any time. The script will pick up where it left off except for partially uploaded files that would have to be entirely reuploaded.
+  - Do not upload the same folder to several repositories. If you need to do so, you must delete the `./.cache/huggingface/` folder first.
+
+Some temporary metadata will be stored under `/capstor/scratch/cscs/apoliukh/hf_epc_ml_data_upload/.cache/huggingface`.
+  - You must not modify those files manually.
+  - You must not delete the `./.cache/huggingface/` folder while a process is running.
+  - You can delete the `./.cache/huggingface/` folder to reinitialize the upload state when process is not running. Files will have to be hashed and preuploaded again, except for already committed files.
+
+If the process output is too verbose, you can disable the progress bars with `--no-bars`. You can also entirely disable the status report with `--no-report`.
+
+For more details, run `hf upload-large-folder --help` or check the documentation at https://huggingface.co/docs/huggingface_hub/guides/upload#upload-a-large-folder.
+Repo created: https://huggingface.co/datasets/Koulb/epc_ml_data
+Found 4187 candidate files to upload
+Running validation checks on files to upload...
+Validation checks complete.
+Starting upload...
+
+Removing 1 file(s) from commit that have not changed.

releases/diamond_hpro_deeph_v2/basis/dzp/README.md

@@ -0,0 +1,3 @@
+# DZP AOBasis
+
+SIESTA DZP AO basis files used by the diamond HPRO label generation.

releases/diamond_hpro_deeph_v2/basis/dzp/siesta.EIG

@@ -0,0 +1,134 @@
+ -0.506322517E+01
+         26 1         44
+         1  -0.252425041E+02  -0.105172489E+02  -0.101437105E+02  -0.101437105E+02  -0.163277945E+01   0.446517133E+01   0.569923146E+01   0.569923147E+01   0.146684496E+02   0.168529359E+02
+             0.262883885E+02   0.384948347E+02   0.384948347E+02   0.423227289E+02   0.423227293E+02   0.464895507E+02   0.537950463E+02   0.608694083E+02   0.870889103E+02   0.132540932E+03
+             0.142605794E+03   0.144982714E+03   0.144982896E+03   0.216621476E+03   0.216621661E+03   0.239653559E+03
+         2  -0.258152259E+02  -0.126231947E+02  -0.776341479E+01  -0.776341479E+01   0.181425379E+01   0.181425380E+01   0.213241393E+01   0.904479502E+01   0.154852574E+02   0.183283607E+02
+             0.183283608E+02   0.238841830E+02   0.403426190E+02   0.403426195E+02   0.458372822E+02   0.458372828E+02   0.497350158E+02   0.719766335E+02   0.733888711E+02   0.733888721E+02
+             0.118863672E+03   0.118863750E+03   0.152763521E+03   0.174145775E+03   0.174145995E+03   0.229847966E+03
+         3  -0.230833262E+02  -0.146997384E+02  -0.136879152E+02  -0.902695286E+01   0.188800298E+01   0.409385371E+01   0.638003040E+01   0.805577382E+01   0.140165163E+02   0.162668688E+02
+             0.200404352E+02   0.362264128E+02   0.392062484E+02   0.407214439E+02   0.471574947E+02   0.501684830E+02   0.502916452E+02   0.633291877E+02   0.756343847E+02   0.907641213E+02
+             0.930204182E+02   0.977805377E+02   0.145116160E+03   0.166537099E+03   0.187330248E+03   0.212865562E+03
+         4  -0.215037610E+02  -0.168513415E+02  -0.127733745E+02  -0.108937022E+02  -0.324663255E-02   0.546921599E+01   0.694672374E+01   0.736378605E+01   0.147235996E+02   0.187584042E+02
+             0.248936365E+02   0.323593747E+02   0.357946973E+02   0.467780016E+02   0.500734833E+02   0.534299430E+02   0.616085382E+02   0.628469618E+02   0.707264287E+02   0.744969283E+02
+             0.102453655E+03   0.150442245E+03   0.168607199E+03   0.178328456E+03   0.179923707E+03   0.229171577E+03
+         5  -0.258152259E+02  -0.126231947E+02  -0.776341479E+01  -0.776341479E+01   0.181425379E+01   0.181425380E+01   0.213241393E+01   0.904479502E+01   0.154852574E+02   0.183283607E+02
+             0.183283608E+02   0.238841830E+02   0.403426190E+02   0.403426195E+02   0.458372822E+02   0.458372828E+02   0.497350158E+02   0.719766335E+02   0.733888711E+02   0.733888721E+02
+             0.118863672E+03   0.118863750E+03   0.152763521E+03   0.174145775E+03   0.174145995E+03   0.229847966E+03
+         6  -0.275022476E+02  -0.601187411E+01  -0.601187411E+01  -0.601187411E+01  -0.417088831E+00  -0.417088824E+00  -0.417088824E+00   0.771759774E+01   0.141412892E+02   0.220751550E+02
+             0.220751552E+02   0.305217625E+02   0.305217625E+02   0.305217626E+02   0.464456999E+02   0.464456999E+02   0.464457000E+02   0.769607399E+02   0.769607405E+02   0.137068689E+03
+             0.137068690E+03   0.137068690E+03   0.230714456E+03   0.259718009E+03   0.259718012E+03   0.259718012E+03
+         7  -0.216894836E+02  -0.194977465E+02  -0.881765992E+01  -0.881765991E+01   0.247523774E+01   0.247523775E+01   0.280662259E+01   0.104923668E+02   0.162509830E+02   0.224247567E+02
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+             0.117418459E+03   0.117418553E+03   0.171614134E+03   0.171614519E+03   0.223810748E+03   0.232610627E+03
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+             0.248936365E+02   0.323593747E+02   0.357946973E+02   0.467780016E+02   0.500734833E+02   0.534299430E+02   0.616085382E+02   0.628469618E+02   0.707264287E+02   0.744969283E+02
+             0.102453655E+03   0.150442245E+03   0.168607199E+03   0.178328456E+03   0.179923707E+03   0.229171577E+03
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+             0.248936365E+02   0.323593747E+02   0.357946973E+02   0.467780016E+02   0.500734833E+02   0.534299430E+02   0.616085382E+02   0.628469618E+02   0.707264287E+02   0.744969283E+02
+             0.102453655E+03   0.150442245E+03   0.168607199E+03   0.178328456E+03   0.179923707E+03   0.229171577E+03
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+             0.117418459E+03   0.117418553E+03   0.171614134E+03   0.171614519E+03   0.223810748E+03   0.232610627E+03
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+             0.248936365E+02   0.323593747E+02   0.357946973E+02   0.467780016E+02   0.500734833E+02   0.534299430E+02   0.616085382E+02   0.628469618E+02   0.707264287E+02   0.744969283E+02
+             0.102453655E+03   0.150442245E+03   0.168607199E+03   0.178328456E+03   0.179923707E+03   0.229171577E+03
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+             0.370581387E+02   0.370581387E+02   0.397818665E+02   0.397818665E+02   0.645540649E+02   0.645540649E+02   0.691256684E+02   0.691256685E+02   0.928686301E+02   0.928686312E+02
+             0.102114050E+03   0.102114060E+03   0.114817741E+03   0.114817761E+03   0.221335677E+03   0.221335677E+03
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+             0.248936365E+02   0.323593747E+02   0.357946973E+02   0.467780016E+02   0.500734833E+02   0.534299430E+02   0.616085382E+02   0.628469618E+02   0.707264287E+02   0.744969283E+02
+             0.102453655E+03   0.150442245E+03   0.168607199E+03   0.178328456E+03   0.179923707E+03   0.229171577E+03
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+             0.930204205E+02   0.977805253E+02   0.145116201E+03   0.166537107E+03   0.187330286E+03   0.212865577E+03
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+             0.248936365E+02   0.323593746E+02   0.357946973E+02   0.467780016E+02   0.500734829E+02   0.534299432E+02   0.616085387E+02   0.628469619E+02   0.707264284E+02   0.744969294E+02
+             0.102453669E+03   0.150442147E+03   0.168607204E+03   0.178328417E+03   0.179923794E+03   0.229171574E+03
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+             0.285390031E+02   0.285390031E+02   0.454619246E+02   0.454619246E+02   0.572084309E+02   0.572084310E+02   0.598242208E+02   0.598242209E+02   0.677514759E+02   0.677514764E+02
+             0.777117378E+02   0.777117378E+02   0.161658646E+03   0.161658654E+03   0.171224359E+03   0.171224359E+03
+        17  -0.230833262E+02  -0.146997383E+02  -0.136879152E+02  -0.902695287E+01   0.188800299E+01   0.409385369E+01   0.638003041E+01   0.805577380E+01   0.140165163E+02   0.162668689E+02
+             0.200404353E+02   0.362264127E+02   0.392062482E+02   0.407214425E+02   0.471574944E+02   0.501684832E+02   0.502916454E+02   0.633291873E+02   0.756343850E+02   0.907641026E+02
+             0.930204238E+02   0.977805453E+02   0.145115987E+03   0.166537127E+03   0.187330282E+03   0.212865594E+03
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+             0.118863672E+03   0.118863750E+03   0.152763521E+03   0.174145775E+03   0.174145995E+03   0.229847966E+03
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+             0.262883886E+02   0.384948347E+02   0.384948348E+02   0.423227287E+02   0.423227292E+02   0.464895509E+02   0.537950461E+02   0.608694086E+02   0.870889122E+02   0.132540931E+03
+             0.142605797E+03   0.144982709E+03   0.144982899E+03   0.216621451E+03   0.216621691E+03   0.239653555E+03
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+             0.102453669E+03   0.150442147E+03   0.168607204E+03   0.178328417E+03   0.179923794E+03   0.229171574E+03
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+             0.248936365E+02   0.323593746E+02   0.357946973E+02   0.467780015E+02   0.500734827E+02   0.534299434E+02   0.616085365E+02   0.628469618E+02   0.707264278E+02   0.744969273E+02
+             0.102453645E+03   0.150442201E+03   0.168607153E+03   0.178328494E+03   0.179923567E+03   0.229171558E+03
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+             0.262883886E+02   0.384948347E+02   0.384948348E+02   0.423227283E+02   0.423227288E+02   0.464895506E+02   0.537950462E+02   0.608694086E+02   0.870889110E+02   0.132540835E+03
+             0.142605735E+03   0.144982692E+03   0.144982727E+03   0.216621453E+03   0.216621547E+03   0.239653547E+03
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releases/diamond_hpro_deeph_v2/basis/dzp/siesta.KP

@@ -0,0 +1,45 @@
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releases/diamond_hpro_deeph_v2/basis/dzp/siesta.STRUCT_OUT

@@ -0,0 +1,6 @@
+          0.000000000       1.783500000       1.783500000
+          1.783500000       0.000000000       1.783500000
+          1.783500000       1.783500000       0.000000000
+           2
+  1     6       0.000000000       0.000000000       0.000000000
+  1     6       0.250000000       0.250000000       0.250000000

releases/diamond_hpro_deeph_v2/basis/dzp/siesta.XV

@@ -0,0 +1,6 @@
+          0.000000000       3.370326543       3.370326543          0.000000000       0.000000000       0.000000000
+          3.370326543       0.000000000       3.370326543          0.000000000       0.000000000       0.000000000
+          3.370326543       3.370326543       0.000000000          0.000000000       0.000000000       0.000000000
+           2
+  1     6       0.000000000       0.000000000       0.000000000          0.000000000       0.000000000       0.000000000
+  1     6       1.685163272       1.685163272       1.685163272          0.000000000       0.000000000       0.000000000

releases/diamond_hpro_deeph_v2/basis/dzp/siesta.out

@@ -0,0 +1,642 @@
+Executable      : siesta
+Version         : 5.4.2
+Architecture    : x86_64
+Compiler version: GNU-14.3.0
+Compiler flags  : -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem <prefix>/include -I<prefix>/_build_env/include -fdebug-prefix-map=<prefix>/work=/usr/local/src/conda/siesta-5.4.2 -fdebug-prefix-map=<prefix>=/usr/local/src/conda-prefix -I<prefix>/lib -fallow-argument-mismatch -O3
+Parallelisations: none
+NetCDF support
+NetCDF-4 support
+Lua support
+DFT-D3 support
+
+Runtime information:
+* Directory : /home/apolyukhin/Development/HPRO/examples/Diamond/aobasis
+* Running in serial mode.
+>> Start of run:  31-JAN-2026  22:37:41
+
+                           *********************** 
+                           *  WELCOME TO SIESTA  * 
+                           *********************** 
+
+ NOTE: Siesta V5 introduces some new defaults for basis-set generation
+ NOTE: which might lead to slightly different numerical results.
+ NOTE: Please see the manual for full details and compatibility measures.
+
+
+reinit: Reading from standard input
+reinit: Dumping input in INPUT_TMP.08556
+************************** Dump of input data file ****************************
+SystemName   Diamond
+SystemLabel  siesta
+NumberOfAtoms        2
+NumberOfSpecies      1
+%block ChemicalSpeciesLabel
+  1 6 C
+%endblock ChemicalSpeciesLabel
+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
+************************** End of input data file *****************************
+
+reinit: -----------------------------------------------------------------------
+reinit: System Name: Diamond
+reinit: -----------------------------------------------------------------------
+reinit: System Label: siesta
+reinit: -----------------------------------------------------------------------
+
+initatom: Reading input for the pseudopotentials and atomic orbitals ----------
+Species number:   1 Atomic number:    6 Label: C
+
+Ground state valence configuration (from tables):   2s02  2p02  3d00  4f00
+
+---- Processing specs for species: C
+Reading pseudopotential information in PSML from:
+  C.psml
+PSML file version: 1.1
+Using libxc ids:  101 130
+GGA--PBE XC_GGA_X_PBE--XC_GGA_C_PBE pb
+PSML uuid: 297821e0-be41-11e7-6802-e1ff7dfff095
+
+---- Pseudopotential check for C 
+
+Pseudized shells:
+2s( 2.00) rc: 1.20
+2p( 2.00) rc: 1.26
+Valence configuration for ps generation: 2s:2p: Total charge:   4.000000
+C: adding empty (pol) shell: 3d
+For C, standard SIESTA heuristics set lmxkb to 3
+ (one more than the basis l, including polarization orbitals).
+Use PS.lmax or PS.KBprojectors blocks to override.
+C pseudopotential only contains V_ls up to l=1 -- lmxkb reset.
+
+<basis_specs>
+===============================================================================
+C                    Z=   6    Mass=  12.011        Charge= 0.17977+309
+Lmxo=2 Lmxkb= 1    BasisType=nodes      Semic=F
+L=0  Nsemic=0  Cnfigmx=2
+          i=1  nzeta=2  polorb=0  (2s)
+            splnorm:   0.15000    
+               vcte:    40.000    
+               rinn:  -0.90000    
+               qcoe:    0.0000    
+               qyuk:    0.0000    
+               qwid:   0.10000E-01
+                rcs:    0.0000      0.0000    
+            lambdas:    1.0000      1.0000    
+L=1  Nsemic=0  Cnfigmx=2
+          i=1  nzeta=2  polorb=1  (2p)  (to be polarized perturbatively)
+            splnorm:   0.15000    
+               vcte:    40.000    
+               rinn:  -0.90000    
+               qcoe:    0.0000    
+               qyuk:    0.0000    
+               qwid:   0.10000E-01
+                rcs:    0.0000      0.0000    
+            lambdas:    1.0000      1.0000    
+L=2  Nsemic=0  Cnfigmx=3
+          i=1  nzeta=0  polorb=0  (3d)  (perturbative polarization orbital) (from 2p)
+-------------------------------------------------------------------------------
+L=0  Nkbl=1  erefs: 0.17977+309
+L=1  Nkbl=1  erefs: 0.17977+309
+===============================================================================
+</basis_specs>
+
+Using PAO.SplitTailNorm
+atom: Called for C                     (Z =   6)
+NOTE: C pseudopotential has channels up to l= 1
+NOTE: PAOs with higher l will be generated with V_local
+Maximum radius (at nrval) set to   50.00000 8518
+
+read_vps: Pseudopotential generation method:
+read_vps: ONCVPSP-3.Hamann's oncvpsp                        
+Valence charge in pseudo generation:    4.00000
+
+read_vps: Pseudopotential includes a core correction:
+read_vps: Pseudo-core for xc-correction
+
+xc_check: Exchange-correlation functional:
+xc_check: Ceperley-Alder
+xc_check: WARNING: Pseudopotential generated with GGA PBE functional
+Got Vlocal (oncv-fit) from psml data
+Choosing vlocal chloc cutoff:  4.122282
+qtot up to nchloc:    4.00001153
+atom: Maximum radius for chlocal:    4.12228
+atom: Maximum radius for r*vlocal+2*Zval:    4.12228
+Reading KB projs from C psml data
+Using scalar-relativistic projectors in PSML file
+
+PSML: Kleinman-Bylander projectors: 
+   l= 0   rc=  1.219773   Ekb= 12.963096
+   l= 0   rc=  1.219773   Ekb=  0.771007
+   l= 1   rc=  1.278952   Ekb= -8.399923
+   l= 1   rc=  1.278952   Ekb= -1.755033
+
+PSML: Total number of  Kleinman-Bylander projectors:   8
+atom: -------------------------------------------------------------------------
+
+atom: SANKEY-TYPE ORBITALS:
+atom: Selected multiple-zeta basis: nodes     
+
+NODES: Orbitals with angular momentum L= 0
+
+NODES: Basis orbitals for state 2s
+
+NODES: PAO cut-off radius determinated from an
+NODES: energy shift=  0.010000 Ry
+
+   izeta = 1
+                 lambda =    1.000000
+                     rc =    4.511437
+                 energy =   -0.990536
+                kinetic =    0.937580
+    potential(screened) =   -1.928116
+       potential(ionic) =   -5.484011
+
+   izeta = 2
+                 lambda =    1.000000
+                     rc =    4.511437
+                 energy =    0.891142
+                kinetic =    1.793173
+    potential(screened) =   -0.902030
+       potential(ionic) =   -3.534576
+
+NODES: Orbitals with angular momentum L= 1
+
+NODES: Basis orbitals for state 2p
+
+NODES: PAO cut-off radius determinated from an
+NODES: energy shift=  0.010000 Ry
+
+   izeta = 1
+                 lambda =    1.000000
+                     rc =    5.490449
+                 energy =   -0.370949
+                kinetic =    2.425333
+    potential(screened) =   -2.796282
+       potential(ionic) =   -6.202636
+
+   izeta = 2
+                 lambda =    1.000000
+                     rc =    5.490449
+                 energy =    0.680157
+                kinetic =    2.141732
+    potential(screened) =   -1.461575
+       potential(ionic) =   -3.873772
+*Note: V_local used for l= 2
+
+** Using vlocal for PAOs with L= 2
+
+POLgen: Perturbative polarization orbital with L=  2
+
+POLgen: Polarization orbital for state 2p
+*Note: V_local used for lpol= 2
+
+** Using vlocal for PAOs with L= 2
+Split based on tail norm
+
+   izeta = 1
+                     rc =    5.490449
+                 energy =    1.123484
+                kinetic =    2.219016
+    potential(screened) =   -1.095531
+       potential(ionic) =   -3.908003
+atom: Total number of Sankey-type orbitals: 13
+
+atm_pop: Valence configuration (for local Pseudopot. screening):
+ 2s( 2.00)                                                            
+ 2p( 2.00)                                                            
+ 3d( 0.00)                                                            
+Vna: chval, zval:    4.00000   4.00000
+
+Vna:  Cut-off radius for the neutral-atom potential:   5.490449
+comcore: Pseudo-core radius Rcore=  1.671741
+
+atom: _________________________________________________________________________
+
+prinput: Basis input 
+
+PAO.BasisType nodes     
+
+%block ChemicalSpeciesLabel
+    1    6 C                       # Species index, atomic number, species label
+%endblock ChemicalSpeciesLabel
+
+%block PAO.Basis                 # Define Basis set
+# WARNING: This information might be incomplete!
+C                     2                    # Species label, number of l-shells
+ n=2   0   2                         # n, l, Nzeta 
+   4.511      4.511   
+   1.000      1.000   
+ n=2   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
+   5.490      5.490   
+   1.000      1.000   
+%endblock PAO.Basis
+
+prinput: ----------------------------------------------------------------------
+
+Dumping basis to NetCDF file C.ion.nc
+coor:   Atomic-coordinates input format  =     Fractional
+
+siesta: Atomic coordinates (Bohr) and species
+siesta:      0.00000   0.00000   0.00000  1        1
+siesta:      1.68516   1.68516   1.68516  1        2
+
+siesta: System type = bulk      
+
+initatomlists: Number of atoms, orbitals, and projectors:      2    26    16
+
+siesta: ******************** Simulation parameters ****************************
+siesta:
+siesta: The following are some of the parameters of the simulation.
+siesta: A complete list of the parameters used, including default values,
+siesta: can be found in file out.fdf
+siesta:
+redata: Spin configuration                          = none
+redata: Number of spin components                   = 1
+redata: Time-Reversal Symmetry                      = T
+redata: Spin spiral                                 = F
+redata: Long output                                 =   F
+redata: Number of Atomic Species                    =        1
+redata: Charge density info will appear in .RHO file
+redata: Write Mulliken charges (when)               = none
+redata: Write Mulliken Pop.                         = NO
+redata: Write Hirshfeld charges (when)              = none
+redata: Write Voronoi charges (when)                = none
+redata: Write spin charge (when)                    = none
+redata: Matel table size (NRTAB)                    =     1024
+redata: Mesh Cutoff                                 =   320.0000 Ry
+redata: Net charge of the system                    =     0.0000 |e|
+redata: Min. number of SCF Iter                     =        0
+redata: Max. number of SCF Iter                     =      300
+redata: SCF convergence failure will abort job
+redata: SCF mix quantity                            = Hamiltonian
+redata: Mix DM or H after convergence               =   F
+redata: Recompute H after scf cycle                 =   F
+redata: Mix DM in first SCF step                    =   T
+redata: Write Pulay info on disk                    =   F
+redata: New DM Occupancy tolerance                  = 0.000000000001
+redata: No kicks to SCF
+redata: DM Mixing Weight for Kicks                  =     0.5000
+redata: Require Harris convergence for SCF          =   F
+redata: Harris energy tolerance for SCF             =     0.000100 eV
+redata: Require DM convergence for SCF              =   T
+redata: DM tolerance for SCF                        =     0.000001
+redata: Require EDM convergence for SCF             =   F
+redata: EDM tolerance for SCF                       =     0.001000 eV
+redata: Require H convergence for SCF               =   F
+redata: Hamiltonian tolerance for SCF               =     0.001000 eV
+redata: Require (free) Energy convergence for SCF   =   F
+redata: (free) Energy tolerance for SCF             =     0.000100 eV
+redata: Using DFT-D3 dispersion                     =   F
+redata: Using Saved Data (generic)                  =   F
+redata: Use continuation files for DM               =   F
+redata: Neglect nonoverlap interactions             =   F
+redata: Method of Calculation                       = Diagonalization
+redata: Electronic Temperature                      =     0.0000 K
+redata: Fix the spin of the system                  =   F
+redata: Max. number of TDED Iter                    =        1
+redata: Number of TDED substeps                     =        3
+redata: Dynamics option                             = Single-point calculation
+mix.SCF: Pulay mixing                            = Pulay
+mix.SCF:    Variant                              = stable
+mix.SCF:    History steps                        = 2
+mix.SCF:    Linear mixing weight                 =     0.250000
+mix.SCF:    Mixing weight                        =     0.250000
+mix.SCF:    SVD condition                        = 0.1000E-07
+redata: Save all siesta data in one NC              =   F
+redata: ***********************************************************************
+
+%block SCF.Mixers
+  Pulay
+%endblock SCF.Mixers
+
+%block SCF.Mixer.Pulay
+  # Mixing method
+  method pulay
+  variant stable
+
+  # Mixing options
+  weight 0.2500
+  weight.linear 0.2500
+  history 2
+%endblock SCF.Mixer.Pulay
+
+DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation
+Size of DM history Fstack: 1
+Total number of electrons:     8.000000
+Total ionic charge:     8.000000
+k-point displ. along   1 input, could be:     0.00    0.50
+k-point displ. along   2 input, could be:     0.00    0.50
+k-point displ. along   3 input, could be:     0.00    0.50
+ Kpoints in:           48 . Kpoints trimmed:           44
+
+siesta: k-grid: Number of k-points = 44
+siesta: k-points from Monkhorst-Pack grid
+siesta: k-cutoff (effective) =     5.044 Ang
+siesta: k-point supercell and displacements
+siesta: k-grid:     4     0     0      0.000
+siesta: k-grid:     0     4     0      0.000
+siesta: k-grid:     0     0     4      0.000
+
+diag: Algorithm                                     = D&C
+diag: Used triangular part                          = Lower
+diag: Absolute tolerance                            =  0.100E-15
+diag: Orthogonalization factor                      =  0.100E-05
+diag: Memory factor                                 =  1.0000
+
+superc: Internal auxiliary supercell:     5 x     5 x     5  =     125
+superc: Number of atoms, orbitals, and projectors:    250   3250   2000
+
+
+ts: **************************************************************
+ts: Save H and S matrices                           =    F
+ts: Save TSHS files in MD/FC simulation             =    F
+ts: Save DM and EDM matrices                        =    F
+ts: Only save the overlap matrix S                  =    F
+ts: **************************************************************
+
+************************ Begin: TS CHECKS AND WARNINGS ************************
+************************ End: TS CHECKS AND WARNINGS **************************
+
+
+                     ====================================
+                        Single-point calculation
+                     ====================================
+
+superc: Internal auxiliary supercell:     5 x     5 x     5  =     125
+superc: Number of atoms, orbitals, and projectors:    250   3250   2000
+
+outcell: Unit cell vectors (Ang):
+        0.000000    1.783500    1.783500
+        1.783500    0.000000    1.783500
+        1.783500    1.783500    0.000000
+
+outcell: Cell vector modules (Ang)   :    2.522250    2.522250    2.522250
+outcell: Cell angles (23,13,12) (deg):     60.0000     60.0000     60.0000
+outcell: Cell volume (Ang**3)        :     11.3462
+<dSpData1D:S at geom step 0
+  <sparsity:sparsity for geom step 0
+    nrows_g=26 nrows=26 sparsity=81.5059 nnzs=55098, refcount: 7>
+  <dData1D:(new from dSpData1D) n=55098, refcount: 1>
+refcount: 1>
+new_DM -- step:     1
+Initializing Density Matrix...
+DM filled with atomic data:
+<dSpData2D:DM initialized from atoms
+  <sparsity:sparsity for geom step 0
+    nrows_g=26 nrows=26 sparsity=81.5059 nnzs=55098, refcount: 8>
+  <dData2D:DM n=55098 m=1, refcount: 1>
+refcount: 1>
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:      44     443
+
+InitMesh: MESH = 24 x 24 x 24 = 13824
+InitMesh: Mesh cutoff (required, used) =   320.000   375.353 Ry
+New grid distribution [1]: sub = 2
+
+stepf: Methfessel-Paxton step function
+       Using Hermite-Gauss polynomials of order  1
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs     =      -118.490002
+siesta: Eions   =       564.323437
+siesta: Ena     =       150.085033
+siesta: Ekin    =       228.339916
+siesta: Enl     =       -12.247917
+siesta: Eso     =         0.000000
+siesta: Edftu   =         0.000000
+siesta: DEna    =       -11.496284
+siesta: DUscf   =         0.915093
+siesta: DUext   =         0.000000
+siesta: Ex      =      -103.415496
+siesta: Ec      =       -14.014502
+siesta: Exc     =      -117.429998
+siesta: EbV     =         0.000000
+siesta: eta*DQ  =         0.000000
+siesta: Emadel  =         0.000000
+siesta: Emeta   =         0.000000
+siesta: Emolmec =         0.000000
+siesta: Ekinion =         0.000000
+siesta: Eharris =      -318.683167
+siesta: Etot    =      -326.157594
+siesta: FreeEng =      -326.157594
+
+        iscf     Eharris(eV)        E_KS(eV)     FreeEng(eV)     dDmax    Ef(eV) dHmax(eV)
+   scf:    1     -318.683167     -326.157594     -326.157594  1.067224 -5.701236  0.917221
+timer: Routine,Calls,Time,% = IterSCF        1       0.826  26.90
+   scf:    2     -326.241349     -326.200147     -326.200147  0.007243 -5.504752  0.639878
+   scf:    3     -326.274979     -326.241237     -326.241237  0.015976 -5.059574  0.007629
+   scf:    4     -326.241244     -326.241241     -326.241241  0.000249 -5.061884  0.004773
+   scf:    5     -326.241245     -326.241243     -326.241243  0.000331 -5.063406  0.002070
+   scf:    6     -326.241245     -326.241244     -326.241244  0.000258 -5.063941  0.001454
+   scf:    7     -326.241245     -326.241244     -326.241244  0.000176 -5.063965  0.001111
+   scf:    8     -326.241244     -326.241244     -326.241244  0.000065 -5.063756  0.000786
+   scf:    9     -326.241244     -326.241244     -326.241244  0.000015 -5.063525  0.000502
+   scf:   10     -326.241244     -326.241244     -326.241244  0.000013 -5.063369  0.000341
+   scf:   11     -326.241244     -326.241244     -326.241244  0.000018 -5.063259  0.000175
+   scf:   12     -326.241244     -326.241244     -326.241244  0.000016 -5.063210  0.000077
+   scf:   13     -326.241244     -326.241244     -326.241244  0.000013 -5.063195  0.000071
+   scf:   14     -326.241244     -326.241244     -326.241244  0.000006 -5.063202  0.000051
+   scf:   15     -326.241244     -326.241244     -326.241244  0.000002 -5.063215  0.000034
+   scf:   16     -326.241244     -326.241244     -326.241244  0.000001 -5.063225  0.000023
+
+SCF Convergence by DM criterion
+max |DM_out - DM_in|         :     0.0000006460
+max |H_out - H_in|      (eV) :     0.0000233713
+SCF cycle converged after 16 iterations
+
+Using DM_out to compute the final energy and forces
+No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps:      44     443
+
+siesta: E_KS(eV) =             -326.2412
+
+siesta: E_KS - E_eggbox =      -326.2412
+
+siesta: Atomic forces (eV/Ang):
+----------------------------------------
+   Tot   -0.000000   -0.000000    0.000000
+----------------------------------------
+   Max    0.000000
+   Res    0.000000    sqrt( Sum f_i^2 / 3N )
+----------------------------------------
+   Max    0.000000    constrained
+
+Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar):      -22.29      -22.29      -22.29        0.00        0.00        0.00
+(Free)E + p*V (eV/cell)     -326.0834
+Target enthalpy (eV/cell)     -326.2412
+
+siesta: Program's energy decomposition (eV):
+siesta: Ebs     =      -119.981824
+siesta: Eions   =       564.323437
+siesta: Ena     =       150.085033
+siesta: Ekin    =       224.616581
+siesta: Enl     =       -11.704458
+siesta: Eso     =         0.000000
+siesta: Edftu   =         0.000000
+siesta: DEna    =        -8.761412
+siesta: DUscf   =         0.666251
+siesta: DUext   =         0.000000
+siesta: Ex      =      -102.832390
+siesta: Ec      =       -13.987413
+siesta: Exc     =      -116.819803
+siesta: EbV     =         0.000000
+siesta: eta*DQ  =         0.000000
+siesta: Emadel  =         0.000000
+siesta: Emeta   =         0.000000
+siesta: Emolmec =         0.000000
+siesta: Ekinion =         0.000000
+siesta: Eharris =      -326.241244
+siesta: Etot    =      -326.241244
+siesta: FreeEng =      -326.241244
+
+siesta: Final energy (eV):
+siesta:  Band Struct. =    -119.981824
+siesta:       Kinetic =     224.616581
+siesta:       Hartree =      24.953322
+siesta:         Edftu =       0.000000
+siesta:       Eso     =       0.000000
+siesta:    Ext. field =       0.000000
+siesta:         Exch. =    -102.832390
+siesta:         Corr. =     -13.987413
+siesta:     Bulk bias =       0.000000
+siesta:   Exch.-corr. =    -116.819803
+siesta:  Ion-electron =    -265.230318
+siesta:       Ion-ion =    -193.761027
+siesta:       Ekinion =       0.000000
+siesta: D3 dispersion =       0.000000
+siesta:         Total =    -326.241244
+siesta:         Fermi =      -5.063225
+
+siesta: Stress tensor (static) (eV/Ang**3):
+siesta:    -0.013911    0.000000    0.000000
+siesta:     0.000000   -0.013911    0.000000
+siesta:     0.000000    0.000000   -0.013911
+
+siesta: Cell volume =         11.346171 Ang**3
+
+siesta: Pressure (static):
+siesta:                Solid            Molecule  Units
+siesta:           0.00015151          0.00015151  Ry/Bohr**3
+siesta:           0.01391066          0.01391066  eV/Ang**3
+siesta:          22.28733056         22.28733063  kBar
+
+Basis Enthalpy Calculation:
+    Basis Pressure for species 1(C) :      0.2000000 GPa
+
+    Orbital volume contribution        =           1.054049 eV
+    (Free)E + p_basis*V_orbitals       =        -325.187196 eV
+    (Free)Eharris+ p_basis*V_orbitals  =        -325.187196 eV
+WARNING: BASIS_ENTHALPY and BASIS_HARRIS_ENTHALPY files are deprecated. They will be removed in future releases.
+Please use system_label.BASIS_ENTHALPY in your scripts instead.
+
+cite: Please indicate the Siesta version in published work: 5.4.2
+cite: This calculation has made use of features in the following articles
+cite: which we encourage you to cite in published work.
+cite: (Please see "siesta.bib" for a BibTeX file.)
+        Primary SIESTA paper
+          DOI: www.doi.org/10.1088/0953-8984/14/11/302
+        PSML pseudopotential format
+          DOI: www.doi.org/10.1016/j.cpc.2018.02.011
+
+
+timer: Elapsed wall time (sec) =      12.367
+timer: CPU execution times (sec):
+
+Routine            Calls   Time/call    Tot.time        %
+siesta                 1      16.561      16.561   100.00
+Setup                  1       1.150       1.150     6.94
+bands                  1       0.000       0.000     0.00
+KSV_init               1       0.000       0.000     0.00
+IterGeom               1      15.399      15.399    92.98
+geom_init              1       1.096       1.096     6.62
+state_init             1       0.209       0.209     1.26
+hsparse                1       0.010       0.010     0.06
+overlap                1       0.011       0.011     0.07
+Setup_H0               1       0.412       0.412     2.49
+naefs                  2       0.000       0.000     0.00
+dnaefs                 1       0.000       0.000     0.00
+two-body               1       0.000       0.000     0.00
+MolMec                 2       0.000       0.000     0.00
+kinefsm                2       0.011       0.023     0.14
+nlefsm                 2       0.063       0.127     0.76
+DHSCF_Init             1       0.356       0.356     2.15
+DHSCF1                 1       0.015       0.015     0.09
+InitMesh               1       0.015       0.015     0.09
+INITMESH               1       0.000       0.000     0.00
+DHSCF2                 1       0.341       0.341     2.06
+REMESH                 1       0.048       0.048     0.29
+REORD                 51       0.000       0.001     0.01
+PHION                  1       0.265       0.265     1.60
+COMM_BSC              75       0.000       0.001     0.01
+POISON                19       0.000       0.006     0.04
+fft                   38       0.000       0.004     0.02
+setup_H               17       0.512       8.699    52.52
+DHSCF                 18       0.568      10.232    61.78
+DHSCF3                18       0.508       9.150    55.25
+rhoofd                18       0.321       5.770    34.84
+XC                    18       0.002       0.033     0.20
+GXC-CellXC            18       0.002       0.032     0.20
+gridxc@cellXC         18       0.002       0.032     0.19
+vmat                  18       0.185       3.337    20.15
+IterSCF               16       0.791      12.655    76.42
+compute_dm            16       0.276       4.410    26.63
+diagon                16       0.276       4.408    26.62
+c-eigval             704       0.002       1.508     9.10
+c-buildHS            704       0.002       1.414     8.54
+cdiag               1408       0.000       0.241     1.45
+cdiag1              1408       0.000       0.011     0.07
+cdiag2              1408       0.000       0.048     0.29
+cdiag3              1408       0.000       0.155     0.94
+c-eigvec             704       0.002       1.581     9.55
+cdiag4               704       0.000       0.004     0.02
+c-buildD             704       0.002       1.305     7.88
+MIXER                 15       0.000       0.004     0.03
+PostSCF                1       1.648       1.648     9.95
+FINAL_HF               1       1.648       1.648     9.95
+DHSCF4                 1       1.082       1.082     6.53
+dfscf                  1       1.053       1.053     6.36
+overfsm                1       0.012       0.012     0.07
+writeHSX               1       0.001       0.001     0.01
+state_analysis         1       0.000       0.000     0.00
+siesta_move            1       0.000       0.000     0.00
+Analysis               1       0.001       0.001     0.01
+optical                1       0.000       0.000     0.00
+  
+
+>> End of run:  31-JAN-2026  22:37:53
+Job completed
+Job completed

releases/diamond_hpro_deeph_v2/compatibility/local_layouts.json

@@ -0,0 +1,12 @@
+{
+  "release_version": "diamond_hpro_deeph_v2",
+  "materialize_by_symlink": true,
+  "suggested_local_mappings": {
+    "example/diamond_new_data/data": "data/raman_v3_308",
+    "example/diamond_zg/cluster_data/zg_endpoints": "data/zg_endpoints",
+    "example/diamond_zg/cluster_data/zg_train_a0": "data/zg_train_a0",
+    "example/diamond_zg/cluster_data/zg_train_a1_clean": "data/zg_train_a1_clean",
+    "example/diamond_zg/cluster_data/zg_train_a2_zgline": "data/zg_train_a2_zgline",
+    "example/diamond_zg/cluster_data/zg_train_a7_physical_fd": "data/zg_train_a7_physical_fd"
+  }
+}

releases/diamond_hpro_deeph_v2/compatibility/materialize_epc_ml.py

@@ -0,0 +1,16 @@
+#!/usr/bin/env python3
+from __future__ import annotations
+import argparse, json, os, shutil
+from pathlib import Path
+p=argparse.ArgumentParser(); p.add_argument("--release-root", required=True); p.add_argument("--repo-root", required=True); p.add_argument("--mode", choices=["symlink","copy"], default="symlink"); p.add_argument("--overwrite", action="store_true"); a=p.parse_args()
+release=Path(a.release_root).resolve(); repo=Path(a.repo_root).resolve(); layouts=json.loads((release/"compatibility/local_layouts.json").read_text())
+for local_rel, release_rel in layouts["suggested_local_mappings"].items():
+    src=release/release_rel; dst=repo/local_rel
+    if dst.exists() or dst.is_symlink():
+        if not a.overwrite: print(f"SKIP existing {dst}"); continue
+        if dst.is_symlink() or dst.is_file(): dst.unlink()
+        else: shutil.rmtree(dst)
+    dst.parent.mkdir(parents=True, exist_ok=True)
+    if a.mode=="symlink": os.symlink(src,dst)
+    else: shutil.copytree(src,dst)
+    print(f"{a.mode}: {dst} -> {src}")

releases/diamond_hpro_deeph_v2/deeph_configs/diamond_new_data_train/preprocess.ini

@@ -0,0 +1,26 @@
+; DeepH-E3 preprocess — diamond_new_data v3 (308 frames)
+
+[basic]
+device = cpu
+dtype = float
+
+[data]
+graph_dir =
+DFT_data_dir =
+processed_data_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/processed_data
+save_graph_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/graph
+target_data = hamiltonian
+dataset_name = diamond_new_data_v3
+get_overlap = False
+
+[graph]
+radius = -1.0
+create_from_DFT = True
+max_num_nbr = 0
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False

releases/diamond_hpro_deeph_v2/deeph_configs/diamond_new_data_train/preprocess_v4a.ini

@@ -0,0 +1,27 @@
+; DeepH-E3 preprocess — diamond_curated_v4a (106 frames)
+; Subset: equilibrium (2) + tier1_fine (80) + single_atom_fd (24)
+
+[basic]
+device = cpu
+dtype = float
+
+[data]
+graph_dir =
+DFT_data_dir =
+processed_data_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/processed_data_v4a
+save_graph_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/graph
+target_data = hamiltonian
+dataset_name = diamond_curated_v4a
+get_overlap = False
+
+[graph]
+radius = -1.0
+create_from_DFT = True
+max_num_nbr = 0
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False

releases/diamond_hpro_deeph_v2/deeph_configs/diamond_new_data_train/preprocess_v4b.ini

@@ -0,0 +1,31 @@
+; DeepH-E3 preprocess — diamond_curated_v4b (186 frames, Option B)
+; Subset: equilibrium (2) + tier1_fine (80) + tier2_mid (80) + single_atom_fd (24)
+; Drop tier3_wide + strain_iso + strain_uni + sc4_prim per pre-flight bias-mean probe.
+; v4a (option A, 106 frames) train converged but eval-time MAE 8x worse than v3:
+; narrow distribution caused model to find local minimum failing on band structure.
+; v4b adds tier2_mid back to broaden distribution while still dropping the worst bias offenders.
+
+[basic]
+device = cpu
+dtype = float
+
+[data]
+graph_dir =
+DFT_data_dir =
+processed_data_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/processed_data_v4b
+save_graph_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/graph
+target_data = hamiltonian
+dataset_name = diamond_curated_v4b
+get_overlap = False
+
+[graph]
+radius = -1.0
+create_from_DFT = True
+max_num_nbr = 0
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False

releases/diamond_hpro_deeph_v2/deeph_configs/diamond_new_data_train/train.ini

@@ -0,0 +1,72 @@
+; DeepH-E3 training config — diamond_new_data v3 (308 frames)
+; Base: prior diamond_zg_sc3 (proven on Daint GH200 lp18).
+; Changes:
+;   dataset_name -> diamond_new_data_v3
+;   train/val/test 45/8/8 -> 246/31/31  (308 structures, 0.8/0.1/0.1 split per summary)
+;   cutoff_radius 6.0 -> 7.0  (3x3x3 conv side 10.7 A, leaves 3.7 A buffer; per summary)
+;   num_blocks 3 -> 4 (per summary deeph_e3 spec)
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/results
+additional_folder_name = diamond_new_data_v3
+simplified_output = False
+seed = 42
+checkpoint_dir =
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/graph/HGraph-diamond_new_data_v3-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_new_data_v3
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 246
+val_size = 31
+test_size = 31
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 7.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 4
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/diamond_new_data_train/train_resume.ini

@@ -0,0 +1,72 @@
+; DeepH-E3 training config — diamond_new_data v3 (308 frames)
+; Base: prior diamond_zg_sc3 (proven on Daint GH200 lp18).
+; Changes:
+;   dataset_name -> diamond_new_data_v3
+;   train/val/test 45/8/8 -> 246/31/31  (308 structures, 0.8/0.1/0.1 split per summary)
+;   cutoff_radius 6.0 -> 7.0  (3x3x3 conv side 10.7 A, leaves 3.7 A buffer; per summary)
+;   num_blocks 3 -> 4 (per summary deeph_e3 spec)
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/results
+additional_folder_name = diamond_new_data_v3
+simplified_output = False
+seed = 42
+checkpoint_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/results/2026-05-04_00-40-10_diamond_new_data_v3/model.pkl
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/graph/HGraph-diamond_new_data_v3-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_new_data_v3
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 246
+val_size = 31
+test_size = 31
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 7.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 4
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/diamond_new_data_train/train_v4a.ini

@@ -0,0 +1,70 @@
+; DeepH-E3 training config — diamond_curated_v4a (106 frames)
+; Strategy: tier1-only curation per pre-flight bias-mean probe (3364094).
+; Drops tier3_wide, tier2_mid, strain_iso, strain_uni, sc4_prim — large mean offset on on-site H.
+; Keeps eq + tier1_fine (0.005-0.020) + single_atom_fd (sign-paired ±xyz cancels).
+; Predicted dataset s-shell mean offset: ~-110 meV vs v3 -1896 meV.
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/results
+additional_folder_name = diamond_curated_v4a
+simplified_output = False
+seed = 42
+checkpoint_dir =
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/graph/HGraph-diamond_curated_v4a-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_curated_v4a
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 84
+val_size = 11
+test_size = 11
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 7.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 4
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/diamond_new_data_train/train_v4b.ini

@@ -0,0 +1,68 @@
+; DeepH-E3 training config — diamond_curated_v4b (186 frames, Option B)
+; Drops tier3_wide + strain + sc4_prim. Keeps eq + tier1_fine + tier2_mid + single_atom_fd.
+; Predicted dataset s-shell mean offset: ~-720 meV (vs v3 -1896, v4a est -110 but v4a regressed).
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/results
+additional_folder_name = diamond_curated_v4b
+simplified_output = False
+seed = 42
+checkpoint_dir =
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/diamond_new_data_train/deeph/graph/HGraph-diamond_curated_v4b-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_curated_v4b
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 148
+val_size = 19
+test_size = 19
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 7.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 4
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_A1_clean/preprocess_A1_clean.ini

@@ -0,0 +1,26 @@
+; DeepH-E3 preprocess for A1 clean same-distribution extension.
+
+[basic]
+device = cpu
+dtype = float
+
+[data]
+graph_dir =
+DFT_data_dir =
+processed_data_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/processed_data
+save_graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/graph
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3_A1_clean
+get_overlap = False
+
+[graph]
+radius = -1.0
+create_from_DFT = True
+max_num_nbr = 0
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_A1_clean/train_A1_clean.ini

@@ -0,0 +1,67 @@
+; A1 clean extension of diamond_zg_sc3.
+; Only data count changes versus A0: 61 old frames + 60 new same-distribution frames.
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/results
+additional_folder_name = diamond_zg_sc3_A1_clean
+simplified_output = False
+seed = 42
+checkpoint_dir =
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/graph/HGraph-diamond_zg_sc3_A1_clean-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3_A1_clean
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 97
+val_size = 12
+test_size = 12
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 6.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 3
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_A1_clean/train_A1_clean_resume.ini

@@ -0,0 +1,67 @@
+; Resume config for A1 clean training.
+; Continue from the active 2026-05-13 A1 run if the first 24h job hits walltime.
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/results
+additional_folder_name = diamond_zg_sc3_A1_clean
+simplified_output = False
+seed = 42
+checkpoint_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/results/2026-05-14_05-26-08_diamond_zg_sc3_A1_clean/model.pkl
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/graph/HGraph-diamond_zg_sc3_A1_clean-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3_A1_clean
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 97
+val_size = 12
+test_size = 12
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 6.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 3
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_A2_zgline/preprocess_A2_zgline.ini

@@ -0,0 +1,24 @@
+[basic]
+device = cpu
+dtype = float
+
+[data]
+graph_dir =
+DFT_data_dir =
+processed_data_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/deeph/processed_data
+save_graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/deeph/graph
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3_A2_zgline
+get_overlap = False
+
+[graph]
+radius = -1.0
+create_from_DFT = True
+max_num_nbr = 0
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_A2_zgline/train_A2_zgline.ini

@@ -0,0 +1,61 @@
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/deeph/results
+additional_folder_name = diamond_zg_sc3_A2_zgline
+simplified_output = False
+seed = 42
+checkpoint_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/deeph/results/2026-05-15_05-26-26_diamond_zg_sc3_A1_clean/best_model.pkl
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/deeph/graph/HGraph-diamond_zg_sc3_A2_zgline-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3_A2_zgline
+get_overlap = False
+
+[train]
+num_epoch = 3600
+batch_size = 1
+extra_validation = ['a2_probe_sc3_ZG']
+extra_val_test_only = True
+train_size = 125
+val_size = 8
+test_size = 8
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.0002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=80, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 6.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 3
+ignore_parity = False
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_A7_physical_fd/preprocess_A7_physical_fd.ini

@@ -0,0 +1,26 @@
+; DeepH-E3 preprocess for A7 physical finite-difference correction set.
+
+[basic]
+device = cpu
+dtype = float
+
+[data]
+graph_dir =
+DFT_data_dir =
+processed_data_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/deeph/processed_data
+save_graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/deeph/graph
+target_data = hamiltonian
+dataset_name = diamond_zg_A7_physical_fd
+get_overlap = False
+
+[graph]
+radius = -1.0
+create_from_DFT = True
+max_num_nbr = 0
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_A7_physical_fd/train_A7_physical_fd.ini

@@ -0,0 +1,68 @@
+; A7 physical finite-difference fine tune from the good A0-clean checkpoint.
+; Dataset excludes A1/A2 random extensions; it uses A0 labels, new A7 physical
+; FD labels, and duplicated target endpoints for observable weighting.
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/deeph/results
+additional_folder_name = diamond_zg_A7_physical_fd_from_A0
+simplified_output = False
+seed = 42
+checkpoint_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/results/2026-05-11_22-55-48_diamond_zg_sc3_A0_clean/best_model.pkl
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/deeph/graph/HGraph-diamond_zg_A7_physical_fd-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_zg_A7_physical_fd
+get_overlap = False
+
+[train]
+num_epoch = 3300
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 126
+val_size = 8
+test_size = 7
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.0001
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=30, patience=60, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 6.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 3
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_train/preprocess.ini

@@ -0,0 +1,28 @@
+; DeepH-E3 preprocess — diamond_zg 3x3x3 dataset (60 disp + equilibrium)
+; Reads the flat HPRO-reconstructed structure list under processed_data_dir/
+; and writes a pickled graph dataset to save_graph_dir/
+
+[basic]
+device = cpu
+dtype = float
+
+[data]
+graph_dir =
+DFT_data_dir =
+processed_data_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/processed_data
+save_graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/graph
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3
+get_overlap = False
+
+[graph]
+radius = -1.0
+create_from_DFT = True
+max_num_nbr = 0
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_train/train.ini

@@ -0,0 +1,73 @@
+; DeepH-E3 training config — diamond_zg 3x3x3 paper-lattice dataset
+;
+; Changes vs example/diamond/2_training/hamiltonian/results/*/src/train.ini:
+;   cutoff_radius 7.4 -> 6.0     (strictly < 7.525 A SC inter-image distance,
+;                                 avoids wrapped-graph topology artifact)
+;   dataset_name  diamond_qe_e3 -> diamond_zg_sc3
+;   paths        Eiger x86 -> Daint aarch64 GH200 scratch
+;   train/val/test 30/10/10 -> 45/8/8     (61 structures available)
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/results
+additional_folder_name = diamond_zg_sc3
+simplified_output = False
+seed = 42
+checkpoint_dir =
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/graph/HGraph-diamond_zg_sc3-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 45
+val_size = 8
+test_size = 8
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 6.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 3
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_train/train_A0_clean.ini

@@ -0,0 +1,69 @@
+; A0 clean reproduction of diamond_zg_sc3.
+; Same dataset and hyperparameters as the successful 2026-04-20 run.
+; Difference from train.ini: checkpoint_dir is intentionally blank, and the
+; additional folder name marks this as a clean from-scratch reproduction.
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/results
+additional_folder_name = diamond_zg_sc3_A0_clean
+simplified_output = False
+seed = 42
+checkpoint_dir =
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/graph/HGraph-diamond_zg_sc3-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 45
+val_size = 8
+test_size = 8
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 6.0
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 3
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/deeph_configs/epc_ml_zg_train/train_rc74.ini

@@ -0,0 +1,73 @@
+; DeepH-E3 training config — diamond_zg 3x3x3 paper-lattice dataset
+;
+; Changes vs example/diamond/2_training/hamiltonian/results/*/src/train.ini:
+;   cutoff_radius 7.4 -> 6.0     (strictly < 7.525 A SC inter-image distance,
+;                                 avoids wrapped-graph topology artifact)
+;   dataset_name  diamond_qe_e3 -> diamond_zg_sc3
+;   paths        Eiger x86 -> Daint aarch64 GH200 scratch
+;   train/val/test 30/10/10 -> 45/8/8     (61 structures available)
+
+[basic]
+device = cuda
+dtype = float
+save_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/results
+additional_folder_name = diamond_zg_sc3_rc74
+simplified_output = False
+seed = 42
+checkpoint_dir =
+use_new_hypp = True
+
+[data]
+graph_dir = /capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_train/deeph/graph/HGraph-diamond_zg_sc3-rFromDFT-edge=Aij.pkl
+DFT_data_dir =
+processed_data_dir =
+save_graph_dir =
+target_data = hamiltonian
+dataset_name = diamond_zg_sc3
+get_overlap = False
+
+[train]
+num_epoch = 3000
+batch_size = 1
+extra_validation = []
+extra_val_test_only = True
+
+train_size = 45
+val_size = 8
+test_size = 8
+
+min_lr = 1e-5
+
+[hyperparameters]
+learning_rate = 0.002
+Adam_betas = (0.9, 0.999)
+scheduler_type = 1
+scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05)
+revert_decay_patience = 20
+revert_decay_rate = 0.8
+
+[target]
+target = hamiltonian
+target_blocks_type = all
+target_blocks =
+selected_element_pairs =
+convert_net_out = False
+
+[network]
+cutoff_radius = 7.4
+only_ij = False
+spherical_harmonics_lmax = 4
+spherical_basis_irreps =
+irreps_embed = 64x0e
+irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e
+num_blocks = 3
+ignore_parity = False
+
+irreps_embed_node =
+irreps_edge_init =
+irreps_mid_node =
+irreps_post_node =
+irreps_out_node =
+irreps_mid_edge =
+irreps_post_edge =
+out_irreps =

releases/diamond_hpro_deeph_v2/manifest_summary.json

@@ -0,0 +1,26 @@
+{
+  "raman_v3_308": {
+    "h5_files": 616,
+    "size_bytes": 33611062261
+  },
+  "zg_endpoints": {
+    "h5_files": 24,
+    "size_bytes": 2742338307
+  },
+  "zg_train_a0": {
+    "h5_files": 122,
+    "size_bytes": 1763877657
+  },
+  "zg_train_a1_clean": {
+    "h5_files": 120,
+    "size_bytes": 1735159859
+  },
+  "zg_train_a2_zgline": {
+    "h5_files": 40,
+    "size_bytes": 580231603
+  },
+  "zg_train_a7_physical_fd": {
+    "h5_files": 128,
+    "size_bytes": 3112411924
+  }
+}

releases/diamond_hpro_deeph_v2/pseudos/C_3.98148.UPF

@@ -0,0 +1,1072 @@
+<PP_INFO>
+Generated using Fritz-Haber code                                                
+Author: unknown    Generation date: as well                                     
+Info: automatically converted from FHI format                                   
+    1        The Pseudo was generated with a Scalar-Relativistic Calculation
+  0.00000000000E+00    Local Potential cutoff radius
+nl pn  l   occ               Rcut            Rcut US             E pseu
+2s  0  0  2.00      0.00000000000      0.00000000000      0.00000000000
+2p  0  1  1.98      0.00000000000      0.00000000000      0.00000000000
+3d  0  2  0.00      0.00000000000      0.00000000000      0.00000000000
+</PP_INFO>
+
+
+<PP_HEADER>
+   0                   Version Number
+  C                    Element
+   NC                  Norm - Conserving pseudopotential
+    F                  Nonlinear Core Correction
+ SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
+    3.98148000000      Z valence
+    0.00000000000      Total energy
+  0.0000000  0.0000000 Suggested cutoff for wfc and rho
+    1                  Max angular momentum component
+  461                  Number of points in mesh
+    3    2             Number of Wavefunctions, Number of Projectors
+ Wavefunctions         nl  l   occ
+                       2s  0  2.00
+                       2p  1  1.98
+                       3d  2  0.00
+</PP_HEADER>
+
+
+<PP_MESH>
+  <PP_R>
+  1.04489189966E-03  1.07070072959E-03  1.09714703761E-03  1.12424656943E-03
+  1.15201545970E-03  1.18047024155E-03  1.20962785652E-03  1.23950566458E-03
+  1.27012145449E-03  1.30149345442E-03  1.33364034274E-03  1.36658125921E-03
+  1.40033581631E-03  1.43492411097E-03  1.47036673651E-03  1.50668479491E-03
+  1.54389990934E-03  1.58203423710E-03  1.62111048276E-03  1.66115191168E-03
+  1.70218236390E-03  1.74422626829E-03  1.78730865712E-03  1.83145518095E-03
+  1.87669212392E-03  1.92304641938E-03  1.97054566593E-03  2.01921814388E-03
+  2.06909283204E-03  2.12019942499E-03  2.17256835079E-03  2.22623078905E-03
+  2.28121868954E-03  2.33756479117E-03  2.39530264151E-03  2.45446661676E-03
+  2.51509194219E-03  2.57721471316E-03  2.64087191658E-03  2.70610145292E-03
+  2.77294215881E-03  2.84143383013E-03  2.91161724573E-03  2.98353419170E-03
+  3.05722748624E-03  3.13274100515E-03  3.21011970797E-03  3.28940966476E-03
+  3.37065808348E-03  3.45391333814E-03  3.53922499760E-03  3.62664385504E-03
+  3.71622195826E-03  3.80801264062E-03  3.90207055285E-03  3.99845169550E-03
+  4.09721345238E-03  4.19841462466E-03  4.30211546589E-03  4.40837771789E-03
+  4.51726464752E-03  4.62884108432E-03  4.74317345910E-03  4.86032984354E-03
+  4.98037999068E-03  5.10339537645E-03  5.22944924224E-03  5.35861663853E-03
+  5.49097446950E-03  5.62660153890E-03  5.76557859691E-03  5.90798838825E-03
+  6.05391570144E-03  6.20344741927E-03  6.35667257052E-03  6.51368238301E-03
+  6.67457033787E-03  6.83943222522E-03  7.00836620118E-03  7.18147284635E-03
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+  </PP_BETA>
+  <PP_DIJ>
+    2                  Number of nonzero Dij
+    1    1  1.37308145377E+00
+    2    2 -3.03513049300E+00
+  </PP_DIJ>
+</PP_NONLOCAL>
+
+
+<PP_PSWFC>
+2s    0  2.00          Wavefunction
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+</PP_RHOATOM>

releases/diamond_hpro_deeph_v2/pseudos/README.md

@@ -0,0 +1,3 @@
+# Pseudopotentials
+
+Carbon pseudopotentials used for the diamond QE/HPRO workflows.

releases/diamond_hpro_deeph_v2/splits/raman_test_validation_symlink_names.txt

@@ -0,0 +1,31 @@
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releases/diamond_hpro_deeph_v2/splits/raman_v3_all.txt

@@ -0,0 +1,308 @@
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releases/diamond_hpro_deeph_v2/splits/raman_v4a_symlink_names.txt

@@ -0,0 +1,106 @@
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releases/diamond_hpro_deeph_v2/splits/raman_v4b_symlink_names.txt

@@ -0,0 +1,186 @@
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releases/diamond_hpro_deeph_v2/splits/zg_a0_all.txt

@@ -0,0 +1,61 @@
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releases/diamond_hpro_deeph_v2/splits/zg_a1_clean_all.txt

@@ -0,0 +1,60 @@
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releases/diamond_hpro_deeph_v2/splits/zg_a2_zgline_all.txt

@@ -0,0 +1,20 @@
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releases/diamond_hpro_deeph_v2/splits/zg_a7_physical_fd_all.txt

@@ -0,0 +1,64 @@
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