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releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_001_s-0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_001_s-0.010",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso001'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.593990000000      0.000000000000      0.000000000000
+      0.000000000000     10.593990000000      0.000000000000
+      0.000000000000      0.000000000000     10.593990000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000502631243      0.001857280597      0.000527828400
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+  C       0.832911689490      0.668026067040      0.833854839937
+  C       0.667087942815      0.835739345131      0.832867892828
+  C       0.752203095611      0.751956454438      0.749650006065
+  C       0.916890657112      0.914302973190      0.746848349392
+  C       0.914295333803      0.753939759802      0.918209332353
+  C       0.746990869771      0.914021366539      0.919608314037
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_003_s-0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_003_s-0.010",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'siso003'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso003'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.593990000000      0.000000000000      0.000000000000
+      0.000000000000     10.593990000000      0.000000000000
+      0.000000000000      0.000000000000     10.593990000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.001413599909     -0.000481088069      0.000829060649
+  C       0.162647204582      0.165198176539      0.002898766703
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+  C       0.833200298541      0.664832830202      0.831505056230
+  C       0.667370265449      0.832800452519      0.832750368400
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+  C       0.916035098467      0.915989714547      0.749768849599
+  C       0.920250688280      0.750866310366      0.916926545513
+  C       0.750115894025      0.917713868933      0.919237614204
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_005_s-0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_005_s-0.010",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'siso005'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso005'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.593990000000      0.000000000000      0.000000000000
+      0.000000000000     10.593990000000      0.000000000000
+      0.000000000000      0.000000000000     10.593990000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.000142951411     -0.004240720491     -0.000164828765
+  C       0.165729196833      0.168194637667      0.000851648462
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+  C       0.248688365718      0.253019815996      0.083534331341
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+  C       0.079952330011      0.249889987792      0.248515508943
+  C      -0.001482304491     -0.000619258101      0.333664260862
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+  C       0.164357509516      0.000776828035      0.501187011338
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+  C       0.749454370553      0.917046482079      0.917603068107
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_008_s-0.005",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_008_s-0.005",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'siso008'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso008'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.647495000000      0.000000000000      0.000000000000
+      0.000000000000     10.647495000000      0.000000000000
+      0.000000000000      0.000000000000     10.647495000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.001976081053      0.000011158973     -0.000447382033
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+  C       0.748657962495      0.914853030955      0.916323912593
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_010_s-0.005",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_010_s-0.005",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'siso010'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso010'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.647495000000      0.000000000000      0.000000000000
+      0.000000000000     10.647495000000      0.000000000000
+      0.000000000000      0.000000000000     10.647495000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.001512199700     -0.001632763499     -0.000964290673
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+  C       0.749632296646      0.919840378656      0.916477557709
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_012_s+0.005",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_012_s+0.005",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'siso012'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso012'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.754505000000      0.000000000000      0.000000000000
+      0.000000000000     10.754505000000      0.000000000000
+      0.000000000000      0.000000000000     10.754505000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
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+  C       0.752478922478      0.917381606247      0.914765483634
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_016_s+0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_016_s+0.010",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'siso016'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso016'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.808010000000      0.000000000000      0.000000000000
+      0.000000000000     10.808010000000      0.000000000000
+      0.000000000000      0.000000000000     10.808010000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
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+  C       0.746165945883      0.916044769731      0.915313827911
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/calc.py

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

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_017_s+0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_017_s+0.010",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'siso017'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/scf.in

@@ -0,0 +1,254 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'siso017'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 216
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 512
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+     10.808010000000      0.000000000000      0.000000000000
+      0.000000000000     10.808010000000      0.000000000000
+      0.000000000000      0.000000000000     10.808010000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
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+  C       0.749081497697      0.081753767345      0.413076373480
+  C       0.914911530962      0.249420110771      0.418925702678
+  C       0.921509427461      0.083390048050      0.581489210616
+  C       0.750340178621      0.251378773365      0.582490498401
+  C       0.669290426557      0.000289158851      0.666622763275
+  C       0.829806907124      0.168537682586      0.666367396318
+  C       0.833565047945      0.002511532855      0.833691271225
+  C       0.668958962033      0.165562169170      0.832677320712
+  C       0.750949944592      0.083845165348      0.749292402064
+  C       0.915830725720      0.249781198167      0.747781664846
+  C       0.918357269968      0.079304699815      0.914595264176
+  C       0.750563319474      0.250324369221      0.915224727236
+  C       0.670908609826      0.331780715319     -0.003235150175
+  C       0.834037722504      0.497798370145      0.001097159525
+  C       0.835947840983      0.335199782571      0.167726692224
+  C       0.666005406235      0.501894306793      0.166048082410
+  C       0.749773814333      0.419170164201      0.083460790679
+  C       0.915784160184      0.582034682525      0.083693526881
+  C       0.918263205512      0.413719632242      0.247456741535
+  C       0.749434966907      0.584634228718      0.250070742327
+  C       0.667242489858      0.334641310491      0.333309679601
+  C       0.832268394192      0.500480669077      0.336574305853
+  C       0.837211561366      0.331766289873      0.500799842075
+  C       0.668484242084      0.499935943388      0.500979428139
+  C       0.749072108892      0.416680320725      0.416490841874
+  C       0.915328582266      0.581464094622      0.415091463541
+  C       0.916750251607      0.415810863645      0.584368043072
+  C       0.750942573782      0.583381084947      0.579891898870
+  C       0.666155746000      0.335250464241      0.664866258359
+  C       0.834697778537      0.501330857073      0.664997113810
+  C       0.833105089455      0.328048457835      0.833877439693
+  C       0.668724756016      0.500276084506      0.833933449610
+  C       0.753811960259      0.413866977205      0.751869603161
+  C       0.918821118506      0.583911722237      0.752738217448
+  C       0.915696700703      0.413266157655      0.920367174049
+  C       0.748687056494      0.584001602216      0.914800470177
+  C       0.664455749447      0.665834558948     -0.002242912064
+  C       0.831555476735      0.834924427849     -0.002247256817
+  C       0.833286936907      0.667768951991      0.169364715320
+  C       0.666957333530      0.834346968921      0.165882177190
+  C       0.750437545549      0.752134228623      0.084186256071
+  C       0.915564270088      0.917152404024      0.083389912043
+  C       0.920054002540      0.747215549037      0.252031695755
+  C       0.749249152414      0.917212548784      0.251310749653
+  C       0.664067659703      0.667682608273      0.334742079647
+  C       0.833832238186      0.832967130729      0.332944587576
+  C       0.830483395958      0.668774708608      0.502200671075
+  C       0.669008313389      0.833167405496      0.501293548572
+  C       0.751351462137      0.749352062330      0.419931465656
+  C       0.918874764122      0.916435505583      0.418343432980
+  C       0.915982855405      0.748596524780      0.581353343037
+  C       0.749537147005      0.916601647151      0.582934624652
+  C       0.668108713163      0.666301698193      0.667826778665
+  C       0.832437613111      0.835586619048      0.663733622818
+  C       0.832601095298      0.668921455409      0.832518236293
+  C       0.666760758842      0.836618947994      0.835920866357
+  C       0.747881851192      0.742239613214      0.750444102099
+  C       0.915778485410      0.921311647215      0.749965854206
+  C       0.916015371293      0.750213000956      0.915124864251
+  C       0.752377180812      0.914735249222      0.916368489904
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "strain_iso/frame_020_s+0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_020_s+0.010",
+  "tier": "strain_iso"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/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_a2_zgline/disp-121/meta.json

@@ -0,0 +1,17 @@
+{
+  "idx": 121,
+  "prefix": "diamond-zg-A2-121",
+  "scale_from_sc3_zg": -1.0,
+  "noise_rms_ang": 0.0,
+  "actual_rms_ang": 0.06685884891486775,
+  "max_atom_disp_ang": 0.12412521727884113,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.547329,
+  "seed": 2042,
+  "clean_axis": "zg_displacement_line"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a2_zgline",
+  "frame_id": "disp-121",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-121"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A2-121'
+ 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
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999703163338      0.001849647825      0.002326511400
+  C       0.923814705682      0.083529168083      0.081886126668
+  C       0.993277898461      0.324224753744      0.662959352084
+  C       0.915606467872      0.422376814441      0.743230529383
+  C       0.994085978358      0.675013735199      0.322500206724
+  C       0.920467331242      0.744283107615      0.418462009840
+  C       0.994706535600      0.335158742219      0.997342471559
+  C       0.921147358690      0.427861984359      0.075759331036
+  C       0.013451437799      0.668457514274      0.660451739653
+  C       0.925443947643      0.751921697941      0.751672321749
+  C       0.001397602829      0.996150625534      0.337119919667
+  C       0.921220894904      0.084351718048      0.418350498505
+  C       0.004772693949      0.657066307714      0.006190567553
+  C       0.921861605374      0.747386317618      0.081510157657
+  C       0.005192432122      0.009632674788      0.660007253236
+  C       0.910264136203      0.066067071905      0.757758459486
+  C       0.995198046216      0.339528919068      0.330328797631
+  C       0.917619955510      0.412344785120      0.424739986164
+  C       0.326113796522      0.328288281470      0.000747967770
+  C       0.239276639765      0.414157406705      0.085473563860
+  C       0.340986088699      0.663368042802      0.675547477354
+  C       0.254129697717      0.752466947680      0.761961078034
+  C       0.344105560733      0.007506688217      0.348502144806
+  C       0.251531291924      0.082852721739      0.420503285572
+  C       0.332690242090      0.661342393879      0.008933504890
+  C       0.254295300553      0.758396178342      0.089814490479
+  C       0.329489170484      0.995742907694      0.660886681782
+  C       0.250026428279      0.094282252040      0.738827872638
+  C       0.329415278132      0.332232003343      0.337437056513
+  C       0.246986576861      0.417762918562      0.404156677673
+  C       0.335199340149      0.006813369994      0.000412163324
+  C       0.251571314598      0.093779641033      0.083691018480
+  C       0.325430166357      0.325443355473      0.668131908757
+  C       0.238706499892      0.401893325838      0.752132082597
+  C       0.333763205337      0.668571190622      0.330588234620
+  C       0.241865074657      0.750224334179      0.413231896142
+  C       0.669187257327      0.662983800884      0.001530168994
+  C       0.581123127268      0.748222045598      0.081705391292
+  C       0.657958191837      0.004694454483      0.664200748471
+  C       0.580345876257      0.084001982907      0.740153626545
+  C       0.662377395335      0.330710026321      0.337950699314
+  C       0.585074864576      0.423471745430      0.413745820846
+  C       0.674345033838      0.007040563884      0.001177746380
+  C       0.578472044186      0.078015052389      0.078291765005
+  C       0.665494887472      0.336720716544      0.653647960183
+  C       0.578013060450      0.414627184497      0.746434499890
+  C       0.663580113723      0.670503290114      0.339387186505
+  C       0.584660993739      0.757724685030      0.419194572686
+  C       0.666412004537      0.328791080412      0.994887892554
+  C       0.596062876896      0.412020294371      0.094345630045
+  C       0.673202702779      0.663331813599      0.665266499705
+  C       0.585403880804      0.742630929106      0.755384490575
+  C       0.668464098757      0.998832869207      0.331536889086
+  C       0.575007715809      0.083347884875      0.417583076504
+
+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_a2_zgline/disp-121/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A2-121'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A2-121'
+ 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
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999703163338      0.001849647825      0.002326511400
+  C       0.923814705682      0.083529168083      0.081886126668
+  C       0.993277898461      0.324224753744      0.662959352084
+  C       0.915606467872      0.422376814441      0.743230529383
+  C       0.994085978358      0.675013735199      0.322500206724
+  C       0.920467331242      0.744283107615      0.418462009840
+  C       0.994706535600      0.335158742219      0.997342471559
+  C       0.921147358690      0.427861984359      0.075759331036
+  C       0.013451437799      0.668457514274      0.660451739653
+  C       0.925443947643      0.751921697941      0.751672321749
+  C       0.001397602829      0.996150625534      0.337119919667
+  C       0.921220894904      0.084351718048      0.418350498505
+  C       0.004772693949      0.657066307714      0.006190567553
+  C       0.921861605374      0.747386317618      0.081510157657
+  C       0.005192432122      0.009632674788      0.660007253236
+  C       0.910264136203      0.066067071905      0.757758459486
+  C       0.995198046216      0.339528919068      0.330328797631
+  C       0.917619955510      0.412344785120      0.424739986164
+  C       0.326113796522      0.328288281470      0.000747967770
+  C       0.239276639765      0.414157406705      0.085473563860
+  C       0.340986088699      0.663368042802      0.675547477354
+  C       0.254129697717      0.752466947680      0.761961078034
+  C       0.344105560733      0.007506688217      0.348502144806
+  C       0.251531291924      0.082852721739      0.420503285572
+  C       0.332690242090      0.661342393879      0.008933504890
+  C       0.254295300553      0.758396178342      0.089814490479
+  C       0.329489170484      0.995742907694      0.660886681782
+  C       0.250026428279      0.094282252040      0.738827872638
+  C       0.329415278132      0.332232003343      0.337437056513
+  C       0.246986576861      0.417762918562      0.404156677673
+  C       0.335199340149      0.006813369994      0.000412163324
+  C       0.251571314598      0.093779641033      0.083691018480
+  C       0.325430166357      0.325443355473      0.668131908757
+  C       0.238706499892      0.401893325838      0.752132082597
+  C       0.333763205337      0.668571190622      0.330588234620
+  C       0.241865074657      0.750224334179      0.413231896142
+  C       0.669187257327      0.662983800884      0.001530168994
+  C       0.581123127268      0.748222045598      0.081705391292
+  C       0.657958191837      0.004694454483      0.664200748471
+  C       0.580345876257      0.084001982907      0.740153626545
+  C       0.662377395335      0.330710026321      0.337950699314
+  C       0.585074864576      0.423471745430      0.413745820846
+  C       0.674345033838      0.007040563884      0.001177746380
+  C       0.578472044186      0.078015052389      0.078291765005
+  C       0.665494887472      0.336720716544      0.653647960183
+  C       0.578013060450      0.414627184497      0.746434499890
+  C       0.663580113723      0.670503290114      0.339387186505
+  C       0.584660993739      0.757724685030      0.419194572686
+  C       0.666412004537      0.328791080412      0.994887892554
+  C       0.596062876896      0.412020294371      0.094345630045
+  C       0.673202702779      0.663331813599      0.665266499705
+  C       0.585403880804      0.742630929106      0.755384490575
+  C       0.668464098757      0.998832869207      0.331536889086
+  C       0.575007715809      0.083347884875      0.417583076504
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/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_a2_zgline/disp-122/meta.json

@@ -0,0 +1,17 @@
+{
+  "idx": 122,
+  "prefix": "diamond-zg-A2-122",
+  "scale_from_sc3_zg": -0.75,
+  "noise_rms_ang": 0.0,
+  "actual_rms_ang": 0.05014413668615081,
+  "max_atom_disp_ang": 0.09309391295913085,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.547329,
+  "seed": 2042,
+  "clean_axis": "zg_displacement_line"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a2_zgline",
+  "frame_id": "disp-122",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-122"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A2-122'
+ 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
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999777372503      0.001387235869      0.001744883550
+  C       0.922027696046      0.083480209278      0.082247928217
+  C       0.994958423846      0.326501898641      0.663886180730
+  C       0.915871517454      0.420949277145      0.744922897155
+  C       0.995564483768      0.672926968066      0.325208488377
+  C       0.919517164981      0.745712330359      0.418013174164
+  C       0.996029901700      0.334702389998      0.998006853669
+  C       0.920027185802      0.425063154819      0.077652831493
+  C       0.010088578350      0.668009802372      0.662005471406
+  C       0.923249627281      0.751441273104      0.751254241429
+  C       0.001048202122      0.997112969150      0.336173273084
+  C       0.920082337727      0.084097121517      0.417929540663
+  C       0.003579520461      0.659466397452      0.004642925665
+  C       0.920562870815      0.748039738096      0.081965951458
+  C       0.003894324092      0.007224506091      0.661672106594
+  C       0.911864768702      0.070383636910      0.755818844732
+  C       0.996398534662      0.337980022635      0.331079931557
+  C       0.917381633182      0.413425255154      0.422721656407
+  C       0.327918680725      0.329549544436      0.000560975828
+  C       0.241957479706      0.414784721343      0.084938506346
+  C       0.339072899858      0.664192698768      0.673327274682
+  C       0.253097273170      0.751850210408      0.758970808643
+  C       0.341412503883      0.005630016163      0.344709941938
+  C       0.251148468826      0.082972874285      0.419544130963
+  C       0.332851014901      0.662673462076      0.006700128668
+  C       0.253221475297      0.756297133404      0.088194201310
+  C       0.330450211196      0.996807180771      0.662331678003
+  C       0.250019821092      0.091545022011      0.741620904596
+  C       0.330394791933      0.332507335841      0.336411125718
+  C       0.247739932528      0.417488855235      0.407284175039
+  C       0.334732838445      0.005110027495      0.000309122493
+  C       0.251178485831      0.091168063756      0.083601597311
+  C       0.327405958101      0.327415849938      0.667765598234
+  C       0.241529874802      0.405586660693      0.751599062065
+  C       0.333655737336      0.668095059633      0.331274509298
+  C       0.243898805876      0.750168250282      0.414090588890
+  C       0.668557109662      0.663904517330      0.001147626746
+  C       0.581675678667      0.748666533846      0.082112376920
+  C       0.660135310544      0.003520840862      0.664817228020
+  C       0.581092740409      0.083834820162      0.742615220027
+  C       0.663449713168      0.331365853074      0.336796357819
+  C       0.584639481648      0.421770475387      0.414476032419
+  C       0.672425442045      0.005280422913      0.000883309785
+  C       0.579687366356      0.079344622273      0.079552157205
+  C       0.665787832270      0.335873870741      0.656902636804
+  C       0.579343128554      0.415137054687      0.747325875035
+  C       0.664351751959      0.669544134252      0.337873723212
+  C       0.584329078520      0.755793513420      0.418562596299
+  C       0.666475670069      0.329926643643      0.996165919416
+  C       0.592880490888      0.413181887093      0.091592555984
+  C       0.671568693751      0.664165526866      0.665616541446
+  C       0.584886243819      0.744473196477      0.754038368049
+  C       0.668014740734      0.999124651906      0.331986000148
+  C       0.577089120073      0.083344246637      0.417353974162
+
+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_a2_zgline/disp-122/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A2-122'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A2-122'
+ 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
+    -5.3209837466  0.0000000000  -5.3209837466
+    0.0000000000  5.3209837466  5.3209837466
+    5.3209837466  5.3209837466  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999777372503      0.001387235869      0.001744883550
+  C       0.922027696046      0.083480209278      0.082247928217
+  C       0.994958423846      0.326501898641      0.663886180730
+  C       0.915871517454      0.420949277145      0.744922897155
+  C       0.995564483768      0.672926968066      0.325208488377
+  C       0.919517164981      0.745712330359      0.418013174164
+  C       0.996029901700      0.334702389998      0.998006853669
+  C       0.920027185802      0.425063154819      0.077652831493
+  C       0.010088578350      0.668009802372      0.662005471406
+  C       0.923249627281      0.751441273104      0.751254241429
+  C       0.001048202122      0.997112969150      0.336173273084
+  C       0.920082337727      0.084097121517      0.417929540663
+  C       0.003579520461      0.659466397452      0.004642925665
+  C       0.920562870815      0.748039738096      0.081965951458
+  C       0.003894324092      0.007224506091      0.661672106594
+  C       0.911864768702      0.070383636910      0.755818844732
+  C       0.996398534662      0.337980022635      0.331079931557
+  C       0.917381633182      0.413425255154      0.422721656407
+  C       0.327918680725      0.329549544436      0.000560975828
+  C       0.241957479706      0.414784721343      0.084938506346
+  C       0.339072899858      0.664192698768      0.673327274682
+  C       0.253097273170      0.751850210408      0.758970808643
+  C       0.341412503883      0.005630016163      0.344709941938
+  C       0.251148468826      0.082972874285      0.419544130963
+  C       0.332851014901      0.662673462076      0.006700128668
+  C       0.253221475297      0.756297133404      0.088194201310
+  C       0.330450211196      0.996807180771      0.662331678003
+  C       0.250019821092      0.091545022011      0.741620904596
+  C       0.330394791933      0.332507335841      0.336411125718
+  C       0.247739932528      0.417488855235      0.407284175039
+  C       0.334732838445      0.005110027495      0.000309122493
+  C       0.251178485831      0.091168063756      0.083601597311
+  C       0.327405958101      0.327415849938      0.667765598234
+  C       0.241529874802      0.405586660693      0.751599062065
+  C       0.333655737336      0.668095059633      0.331274509298
+  C       0.243898805876      0.750168250282      0.414090588890
+  C       0.668557109662      0.663904517330      0.001147626746
+  C       0.581675678667      0.748666533846      0.082112376920
+  C       0.660135310544      0.003520840862      0.664817228020
+  C       0.581092740409      0.083834820162      0.742615220027
+  C       0.663449713168      0.331365853074      0.336796357819
+  C       0.584639481648      0.421770475387      0.414476032419
+  C       0.672425442045      0.005280422913      0.000883309785
+  C       0.579687366356      0.079344622273      0.079552157205
+  C       0.665787832270      0.335873870741      0.656902636804
+  C       0.579343128554      0.415137054687      0.747325875035
+  C       0.664351751959      0.669544134252      0.337873723212
+  C       0.584329078520      0.755793513420      0.418562596299
+  C       0.666475670069      0.329926643643      0.996165919416
+  C       0.592880490888      0.413181887093      0.091592555984
+  C       0.671568693751      0.664165526866      0.665616541446
+  C       0.584886243819      0.744473196477      0.754038368049
+  C       0.668014740734      0.999124651906      0.331986000148
+  C       0.577089120073      0.083344246637      0.417353974162
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/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_a2_zgline/disp-123/meta.json

@@ -0,0 +1,17 @@
+{
+  "idx": 123,
+  "prefix": "diamond-zg-A2-123",
+  "scale_from_sc3_zg": -0.5,
+  "noise_rms_ang": 0.0,
+  "actual_rms_ang": 0.033429424457433875,
+  "max_atom_disp_ang": 0.06206260863942056,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.547329,
+  "seed": 2042,
+  "clean_axis": "zg_displacement_line"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a2_zgline",
+  "frame_id": "disp-123",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-123"
+}