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releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 61,
+  "local_idx": 1,
+  "prefix": "diamond-zg-A1-061",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-061",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-061"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-061'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.994704354783      0.003316728185      0.000415041059
+  C       0.082433571761      0.085878573151      0.083049566837
+  C       0.000224183948      0.999927692893      0.334899337627
+  C       0.086008845414      0.080294500659      0.419315481873
+  C       0.999524180605      0.001248326482      0.664608086747
+  C       0.081490507517      0.084658982358      0.750388511117
+  C       0.001029536720      0.334533665647      0.996506866952
+  C       0.084764248275      0.415430046961      0.083158495454
+  C       0.999502275137      0.335591502400      0.332653173754
+  C       0.081601204279      0.416477115580      0.419039873009
+  C       0.999299224068      0.332276636742      0.667440817076
+  C       0.082270797546      0.414634953083      0.753753923338
+  C       0.001016214470      0.667758696629      0.998389283765
+  C       0.084928385689      0.747500747299      0.083583097791
+  C       0.000216903416      0.667883254158      0.330094114190
+  C       0.084733573854      0.746426054424      0.416749361203
+  C       0.999244703780      0.669966775654      0.664458495355
+  C       0.084184759908      0.748964181441      0.750190289377
+  C       0.335208535201      0.000468130303      0.998519095938
+  C       0.414074969106      0.083845815867      0.084392072017
+  C       0.333176772927      0.000487962767      0.334215913219
+  C       0.414924845289      0.084191598435      0.415724969884
+  C       0.331338510863      0.999134855902      0.666989232590
+  C       0.416993651741      0.082384389933      0.748764242109
+  C       0.332444121564      0.334630980031      0.998625270612
+  C       0.414046006845      0.416848491676      0.084249592118
+  C       0.334561989716      0.334088818473      0.329690058657
+  C       0.415761243030      0.417387067544      0.418006561282
+  C       0.333101275490      0.330896386268      0.667656151058
+  C       0.415851063501      0.415729297900      0.750856998560
+  C       0.333841396557      0.666220118678      0.999452808576
+  C       0.415097970591      0.751112836137      0.084732281797
+  C       0.333078579241      0.666468239770      0.332637602371
+  C       0.417689537631      0.749205993326      0.417114430241
+  C       0.333991833871      0.667159459851      0.664908694592
+  C       0.413902488628      0.750071677423      0.752754475243
+  C       0.667247888745      0.998546696389      0.000335683392
+  C       0.751306662583      0.081889832573      0.083619775771
+  C       0.664628591375      0.000230111277      0.334238810956
+  C       0.748528113993      0.083026832620      0.414757853408
+  C       0.665655045827      0.999414110633      0.668255434921
+  C       0.748371847357      0.083085213635      0.751123260417
+  C       0.667090052719      0.335575376961      0.998272841721
+  C       0.748509115938      0.419203983471      0.082818102317
+  C       0.665927188919      0.334644178378      0.334092600495
+  C       0.749892902519      0.417260009199      0.417378573158
+  C       0.665560079045      0.334235353509      0.666664187779
+  C       0.751496520859      0.417346784483      0.749239545357
+  C       0.666267606091      0.669332167357      0.998445790757
+  C       0.748540516891      0.750567748841      0.082694352692
+  C       0.663213726927      0.665722147764      0.335252423749
+  C       0.748206502014      0.750292326900      0.416065883546
+  C       0.667264616679      0.664763545652      0.666770179587
+  C       0.748544424486      0.748770915509      0.751461611825
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-061'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-061'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.994704354783      0.003316728185      0.000415041059
+  C       0.082433571761      0.085878573151      0.083049566837
+  C       0.000224183948      0.999927692893      0.334899337627
+  C       0.086008845414      0.080294500659      0.419315481873
+  C       0.999524180605      0.001248326482      0.664608086747
+  C       0.081490507517      0.084658982358      0.750388511117
+  C       0.001029536720      0.334533665647      0.996506866952
+  C       0.084764248275      0.415430046961      0.083158495454
+  C       0.999502275137      0.335591502400      0.332653173754
+  C       0.081601204279      0.416477115580      0.419039873009
+  C       0.999299224068      0.332276636742      0.667440817076
+  C       0.082270797546      0.414634953083      0.753753923338
+  C       0.001016214470      0.667758696629      0.998389283765
+  C       0.084928385689      0.747500747299      0.083583097791
+  C       0.000216903416      0.667883254158      0.330094114190
+  C       0.084733573854      0.746426054424      0.416749361203
+  C       0.999244703780      0.669966775654      0.664458495355
+  C       0.084184759908      0.748964181441      0.750190289377
+  C       0.335208535201      0.000468130303      0.998519095938
+  C       0.414074969106      0.083845815867      0.084392072017
+  C       0.333176772927      0.000487962767      0.334215913219
+  C       0.414924845289      0.084191598435      0.415724969884
+  C       0.331338510863      0.999134855902      0.666989232590
+  C       0.416993651741      0.082384389933      0.748764242109
+  C       0.332444121564      0.334630980031      0.998625270612
+  C       0.414046006845      0.416848491676      0.084249592118
+  C       0.334561989716      0.334088818473      0.329690058657
+  C       0.415761243030      0.417387067544      0.418006561282
+  C       0.333101275490      0.330896386268      0.667656151058
+  C       0.415851063501      0.415729297900      0.750856998560
+  C       0.333841396557      0.666220118678      0.999452808576
+  C       0.415097970591      0.751112836137      0.084732281797
+  C       0.333078579241      0.666468239770      0.332637602371
+  C       0.417689537631      0.749205993326      0.417114430241
+  C       0.333991833871      0.667159459851      0.664908694592
+  C       0.413902488628      0.750071677423      0.752754475243
+  C       0.667247888745      0.998546696389      0.000335683392
+  C       0.751306662583      0.081889832573      0.083619775771
+  C       0.664628591375      0.000230111277      0.334238810956
+  C       0.748528113993      0.083026832620      0.414757853408
+  C       0.665655045827      0.999414110633      0.668255434921
+  C       0.748371847357      0.083085213635      0.751123260417
+  C       0.667090052719      0.335575376961      0.998272841721
+  C       0.748509115938      0.419203983471      0.082818102317
+  C       0.665927188919      0.334644178378      0.334092600495
+  C       0.749892902519      0.417260009199      0.417378573158
+  C       0.665560079045      0.334235353509      0.666664187779
+  C       0.751496520859      0.417346784483      0.749239545357
+  C       0.666267606091      0.669332167357      0.998445790757
+  C       0.748540516891      0.750567748841      0.082694352692
+  C       0.663213726927      0.665722147764      0.335252423749
+  C       0.748206502014      0.750292326900      0.416065883546
+  C       0.667264616679      0.664763545652      0.666770179587
+  C       0.748544424486      0.748770915509      0.751461611825
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 62,
+  "local_idx": 2,
+  "prefix": "diamond-zg-A1-062",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-062",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-062"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-062'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000257951605      0.999248818480      0.998727931362
+  C       0.083914758814      0.083527087348      0.084275586291
+  C       0.998249284931      0.999542427848      0.334157111454
+  C       0.083271279026      0.081530602135      0.416394057894
+  C       0.000067612010      0.001301662302      0.668332495649
+  C       0.083077627932      0.082968612688      0.751133128861
+  C       0.000855963962      0.332089154702      0.003264160412
+  C       0.079437184603      0.417798169715      0.084172184164
+  C       0.998723157645      0.332117543043      0.333360272029
+  C       0.084918572056      0.417865943280      0.417979466419
+  C       0.999443235448      0.329953860885      0.670511251913
+  C       0.084301246571      0.417276395566      0.748592355835
+  C       0.000379461444      0.666774171521      0.000451588048
+  C       0.085259656560      0.748443722797      0.083614108849
+  C       0.998476407462      0.665951503016      0.335654950956
+  C       0.084770512702      0.748219760785      0.416648628031
+  C       0.002163043898      0.665836408006      0.665635401299
+  C       0.083195258125      0.748770565322      0.750828301644
+  C       0.333738882413      0.999695508169      0.001346241412
+  C       0.420845729403      0.083398384978      0.080922222570
+  C       0.333646092124      0.999533849537      0.331907973499
+  C       0.414874476777      0.084888558559      0.416297966592
+  C       0.333879257270      0.999106127807      0.667907544791
+  C       0.417836534305      0.085013728012      0.746890023495
+  C       0.333894542557      0.330436933698      0.000386187231
+  C       0.419127033050      0.417786414055      0.082343234827
+  C       0.336329257453      0.332086196195      0.330875783669
+  C       0.418418597899      0.415160549275      0.417632644881
+  C       0.330677037540      0.331771257523      0.669581205905
+  C       0.416757978368      0.412890885633      0.753636303566
+  C       0.331751426654      0.667716563599      0.001484558812
+  C       0.415397751950      0.752396403834      0.080300215139
+  C       0.332389453134      0.667118610944      0.334050587811
+  C       0.417178442582      0.747422233279      0.419127412512
+  C       0.334483599383      0.665180447565      0.667504008079
+  C       0.415298717561      0.751752261917      0.751130402851
+  C       0.665578695926      0.003167806109      0.000502668513
+  C       0.748759078741      0.083565264021      0.086620986589
+  C       0.667426043646      0.001118405662      0.334251914095
+  C       0.749906738700      0.082796000914      0.416542895358
+  C       0.666279636267      0.000462322683      0.665603847588
+  C       0.749677180765      0.082847549955      0.753328960712
+  C       0.665349243279      0.336865647294      0.998918300399
+  C       0.750553947512      0.416135395028      0.084319259600
+  C       0.667658948820      0.332155626651      0.333722946827
+  C       0.748811724242      0.416284193007      0.416718605605
+  C       0.667004606944      0.333314660523      0.666279031510
+  C       0.750265511846      0.417696279560      0.749051969438
+  C       0.664350179732      0.665592768234      0.002092910221
+  C       0.752368303740      0.749611582143      0.081357331303
+  C       0.666173746592      0.665649293708      0.331813021405
+  C       0.750510426496      0.749776991015      0.417238283992
+  C       0.667912298158      0.666177440037      0.664486952403
+  C       0.751939947569      0.751439181045      0.749217700452
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-062'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-062'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000257951605      0.999248818480      0.998727931362
+  C       0.083914758814      0.083527087348      0.084275586291
+  C       0.998249284931      0.999542427848      0.334157111454
+  C       0.083271279026      0.081530602135      0.416394057894
+  C       0.000067612010      0.001301662302      0.668332495649
+  C       0.083077627932      0.082968612688      0.751133128861
+  C       0.000855963962      0.332089154702      0.003264160412
+  C       0.079437184603      0.417798169715      0.084172184164
+  C       0.998723157645      0.332117543043      0.333360272029
+  C       0.084918572056      0.417865943280      0.417979466419
+  C       0.999443235448      0.329953860885      0.670511251913
+  C       0.084301246571      0.417276395566      0.748592355835
+  C       0.000379461444      0.666774171521      0.000451588048
+  C       0.085259656560      0.748443722797      0.083614108849
+  C       0.998476407462      0.665951503016      0.335654950956
+  C       0.084770512702      0.748219760785      0.416648628031
+  C       0.002163043898      0.665836408006      0.665635401299
+  C       0.083195258125      0.748770565322      0.750828301644
+  C       0.333738882413      0.999695508169      0.001346241412
+  C       0.420845729403      0.083398384978      0.080922222570
+  C       0.333646092124      0.999533849537      0.331907973499
+  C       0.414874476777      0.084888558559      0.416297966592
+  C       0.333879257270      0.999106127807      0.667907544791
+  C       0.417836534305      0.085013728012      0.746890023495
+  C       0.333894542557      0.330436933698      0.000386187231
+  C       0.419127033050      0.417786414055      0.082343234827
+  C       0.336329257453      0.332086196195      0.330875783669
+  C       0.418418597899      0.415160549275      0.417632644881
+  C       0.330677037540      0.331771257523      0.669581205905
+  C       0.416757978368      0.412890885633      0.753636303566
+  C       0.331751426654      0.667716563599      0.001484558812
+  C       0.415397751950      0.752396403834      0.080300215139
+  C       0.332389453134      0.667118610944      0.334050587811
+  C       0.417178442582      0.747422233279      0.419127412512
+  C       0.334483599383      0.665180447565      0.667504008079
+  C       0.415298717561      0.751752261917      0.751130402851
+  C       0.665578695926      0.003167806109      0.000502668513
+  C       0.748759078741      0.083565264021      0.086620986589
+  C       0.667426043646      0.001118405662      0.334251914095
+  C       0.749906738700      0.082796000914      0.416542895358
+  C       0.666279636267      0.000462322683      0.665603847588
+  C       0.749677180765      0.082847549955      0.753328960712
+  C       0.665349243279      0.336865647294      0.998918300399
+  C       0.750553947512      0.416135395028      0.084319259600
+  C       0.667658948820      0.332155626651      0.333722946827
+  C       0.748811724242      0.416284193007      0.416718605605
+  C       0.667004606944      0.333314660523      0.666279031510
+  C       0.750265511846      0.417696279560      0.749051969438
+  C       0.664350179732      0.665592768234      0.002092910221
+  C       0.752368303740      0.749611582143      0.081357331303
+  C       0.666173746592      0.665649293708      0.331813021405
+  C       0.750510426496      0.749776991015      0.417238283992
+  C       0.667912298158      0.666177440037      0.664486952403
+  C       0.751939947569      0.751439181045      0.749217700452
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 65,
+  "local_idx": 5,
+  "prefix": "diamond-zg-A1-065",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-065",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-065"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-065'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999107592786      0.003307103996      0.997049375244
+  C       0.085141941272      0.082957885632      0.085279869082
+  C       0.000257884814      0.999499663508      0.333613543907
+  C       0.085201591639      0.083502040176      0.415207877954
+  C       0.999640699693      0.999326633582      0.664127199110
+  C       0.081095945525      0.081974755432      0.752985148159
+  C       0.999771646290      0.335125960572      0.996806580698
+  C       0.080488286026      0.416292498456      0.081940846237
+  C       0.999928539786      0.334307678304      0.333326091274
+  C       0.082114631768      0.419716091271      0.414621880561
+  C       0.000977011829      0.333651335211      0.666981393684
+  C       0.082966328850      0.418463601332      0.749261526281
+  C       0.001088504902      0.665745658534      0.999576078742
+  C       0.085445262562      0.750256052348      0.082473661286
+  C       0.999265231968      0.666098925161      0.337202168177
+  C       0.082486644315      0.749790797082      0.416334666853
+  C       0.999592055836      0.664743291183      0.666485669902
+  C       0.083582069669      0.750389856846      0.749752605663
+  C       0.333046837576      0.000637801419      0.001437887172
+  C       0.418232365941      0.083438523529      0.081403101645
+  C       0.331370141185      0.004300228070      0.331636720450
+  C       0.417029746128      0.085294929604      0.416193524045
+  C       0.335959084503      0.999706176521      0.664015946466
+  C       0.418141847158      0.082541114247      0.749093556790
+  C       0.331568446826      0.333870255069      0.001868906644
+  C       0.416385135876      0.414368793294      0.082490852750
+  C       0.331891196845      0.333606472596      0.335497645026
+  C       0.415482027880      0.416851655093      0.416890505124
+  C       0.331712631805      0.333590914842      0.667360947468
+  C       0.416789315082      0.415463450772      0.748159108432
+  C       0.334589862982      0.667096794694      0.998776143857
+  C       0.415803247893      0.751882389549      0.083009692000
+  C       0.334332415299      0.667817733013      0.333035687969
+  C       0.415631403519      0.751906538959      0.416982248195
+  C       0.333923232111      0.664696975811      0.667581352789
+  C       0.414207567491      0.752027537350      0.748331712464
+  C       0.663839378976      0.003403095642      0.003563027597
+  C       0.751005822005      0.081437206370      0.084414311219
+  C       0.666162899151      0.001722788234      0.333946639155
+  C       0.748193434470      0.082326877754      0.417839715015
+  C       0.667598791597      0.998894126833      0.665287268559
+  C       0.748676164869      0.082836208009      0.750157073624
+  C       0.664509589370      0.332905027746      0.999896410213
+  C       0.748776435028      0.417771668127      0.082861334287
+  C       0.667094324569      0.333554754794      0.333296879081
+  C       0.753691463674      0.412231752910      0.418845619891
+  C       0.667996669069      0.335420613885      0.663240189593
+  C       0.748519855019      0.419701535206      0.751914761282
+  C       0.666408579141      0.668541917412      0.999326941283
+  C       0.749682891848      0.746047944423      0.086478980951
+  C       0.668812999421      0.666549306982      0.331499589260
+  C       0.749612978607      0.751621696538      0.414208452243
+  C       0.668630332245      0.667393452396      0.664124726843
+  C       0.747703690596      0.747248060012      0.753186921950
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-065'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-065'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999107592786      0.003307103996      0.997049375244
+  C       0.085141941272      0.082957885632      0.085279869082
+  C       0.000257884814      0.999499663508      0.333613543907
+  C       0.085201591639      0.083502040176      0.415207877954
+  C       0.999640699693      0.999326633582      0.664127199110
+  C       0.081095945525      0.081974755432      0.752985148159
+  C       0.999771646290      0.335125960572      0.996806580698
+  C       0.080488286026      0.416292498456      0.081940846237
+  C       0.999928539786      0.334307678304      0.333326091274
+  C       0.082114631768      0.419716091271      0.414621880561
+  C       0.000977011829      0.333651335211      0.666981393684
+  C       0.082966328850      0.418463601332      0.749261526281
+  C       0.001088504902      0.665745658534      0.999576078742
+  C       0.085445262562      0.750256052348      0.082473661286
+  C       0.999265231968      0.666098925161      0.337202168177
+  C       0.082486644315      0.749790797082      0.416334666853
+  C       0.999592055836      0.664743291183      0.666485669902
+  C       0.083582069669      0.750389856846      0.749752605663
+  C       0.333046837576      0.000637801419      0.001437887172
+  C       0.418232365941      0.083438523529      0.081403101645
+  C       0.331370141185      0.004300228070      0.331636720450
+  C       0.417029746128      0.085294929604      0.416193524045
+  C       0.335959084503      0.999706176521      0.664015946466
+  C       0.418141847158      0.082541114247      0.749093556790
+  C       0.331568446826      0.333870255069      0.001868906644
+  C       0.416385135876      0.414368793294      0.082490852750
+  C       0.331891196845      0.333606472596      0.335497645026
+  C       0.415482027880      0.416851655093      0.416890505124
+  C       0.331712631805      0.333590914842      0.667360947468
+  C       0.416789315082      0.415463450772      0.748159108432
+  C       0.334589862982      0.667096794694      0.998776143857
+  C       0.415803247893      0.751882389549      0.083009692000
+  C       0.334332415299      0.667817733013      0.333035687969
+  C       0.415631403519      0.751906538959      0.416982248195
+  C       0.333923232111      0.664696975811      0.667581352789
+  C       0.414207567491      0.752027537350      0.748331712464
+  C       0.663839378976      0.003403095642      0.003563027597
+  C       0.751005822005      0.081437206370      0.084414311219
+  C       0.666162899151      0.001722788234      0.333946639155
+  C       0.748193434470      0.082326877754      0.417839715015
+  C       0.667598791597      0.998894126833      0.665287268559
+  C       0.748676164869      0.082836208009      0.750157073624
+  C       0.664509589370      0.332905027746      0.999896410213
+  C       0.748776435028      0.417771668127      0.082861334287
+  C       0.667094324569      0.333554754794      0.333296879081
+  C       0.753691463674      0.412231752910      0.418845619891
+  C       0.667996669069      0.335420613885      0.663240189593
+  C       0.748519855019      0.419701535206      0.751914761282
+  C       0.666408579141      0.668541917412      0.999326941283
+  C       0.749682891848      0.746047944423      0.086478980951
+  C       0.668812999421      0.666549306982      0.331499589260
+  C       0.749612978607      0.751621696538      0.414208452243
+  C       0.668630332245      0.667393452396      0.664124726843
+  C       0.747703690596      0.747248060012      0.753186921950
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 70,
+  "local_idx": 10,
+  "prefix": "diamond-zg-A1-070",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-070",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-070"
+}

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

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-070'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000457134303      0.001626358583      0.997724547310
+  C       0.084130684391      0.087283004262      0.080756023550
+  C       0.005518946339      0.997722595288      0.330750458006
+  C       0.082976973605      0.084743500460      0.418176893309
+  C       0.999731140791      0.000201162874      0.666873912020
+  C       0.082272239697      0.085284620989      0.749645958926
+  C       0.999514654496      0.333091462783      0.002508170688
+  C       0.084206238998      0.413861353855      0.085685591461
+  C       0.999231266804      0.332897855659      0.334042821866
+  C       0.085190266205      0.415247534258      0.416155708928
+  C       0.999329322394      0.334706752514      0.665872967367
+  C       0.082777297214      0.416576079037      0.748837398396
+  C       0.000666846536      0.666486691818      0.998495219948
+  C       0.080789444519      0.752211712355      0.081799091092
+  C       0.002563764670      0.665139886020      0.334795034550
+  C       0.082411814508      0.750198932949      0.416440679748
+  C       0.000807529473      0.667533208588      0.663795674733
+  C       0.083132772318      0.750333445990      0.750269954284
+  C       0.335238566766      0.999307975438      0.998631845691
+  C       0.418848870322      0.081565845885      0.082224214389
+  C       0.332006973953      0.000404195061      0.332802261367
+  C       0.418626755340      0.085710416232      0.414109128371
+  C       0.334612865296      0.000564722723      0.665628611462
+  C       0.414632142785      0.083046357897      0.751129775340
+  C       0.333468967033      0.334652451205      0.998325815800
+  C       0.417574615738      0.415603590560      0.084942602100
+  C       0.333556778662      0.333690678610      0.332809943019
+  C       0.415238440172      0.417534108251      0.414317850628
+  C       0.337548007723      0.332678597011      0.667190298621
+  C       0.416348345273      0.415863360786      0.750864408968
+  C       0.331253617668      0.667521228279      0.999186692779
+  C       0.417479073206      0.751400711546      0.082992172426
+  C       0.334768520795      0.664253468022      0.333327964662
+  C       0.417357908719      0.748955124143      0.417012616932
+  C       0.333995394119      0.663474762749      0.667820603495
+  C       0.417135250106      0.749975306107      0.750421168123
+  C       0.666794594434      0.999595187523      0.999989280545
+  C       0.749571744445      0.083801406215      0.084057356709
+  C       0.664724830153      0.998778646842      0.335358207116
+  C       0.750744097591      0.081370548496      0.416263767277
+  C       0.665432650229      0.998455040465      0.668149653913
+  C       0.749674873829      0.080391130963      0.751202692392
+  C       0.667725590906      0.333004740221      0.999440100786
+  C       0.749526171699      0.413665633442      0.084749575397
+  C       0.669193683884      0.330616286778      0.334835639642
+  C       0.749249480141      0.418534893727      0.416492353298
+  C       0.665650525790      0.335140656066      0.665189532903
+  C       0.756029343080      0.414573462754      0.750540577353
+  C       0.668415951443      0.667541745928      0.996488309546
+  C       0.752768963816      0.749578111595      0.083339350539
+  C       0.663394293404      0.669885806269      0.332483136418
+  C       0.748558462270      0.749630149267      0.419991091184
+  C       0.668235147836      0.664089811930      0.667360035643
+  C       0.752049371598      0.749970093312      0.747997553378
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 72,
+  "local_idx": 12,
+  "prefix": "diamond-zg-A1-072",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-072",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-072"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-072'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-072'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.004601663882      0.999649565960      0.996803293182
+  C       0.085462764351      0.081421875817      0.083257252959
+  C       0.999978282285      0.002459947265      0.331729250896
+  C       0.083573031990      0.084235952422      0.417087161304
+  C       0.000476625941      0.999835333688      0.666626220249
+  C       0.084051119873      0.083273689082      0.747557418024
+  C       0.999612361572      0.330911493963      0.000627343937
+  C       0.083098340044      0.415775135257      0.083578987313
+  C       0.998808259686      0.336286545338      0.331725768206
+  C       0.083115277716      0.414797971230      0.418715386805
+  C       0.998498801392      0.331882029809      0.668115678574
+  C       0.082862123393      0.416685386642      0.750659428604
+  C       0.000144424716      0.667442414011      0.999997031369
+  C       0.082589255199      0.748858348682      0.085442932559
+  C       0.000100899399      0.665780341144      0.332857537015
+  C       0.081579284969      0.749738673198      0.417456964467
+  C       0.000072987982      0.666966897103      0.666742895012
+  C       0.084471190699      0.749027244061      0.750402979847
+  C       0.330686274256      0.000353384032      0.001114559023
+  C       0.416099127278      0.084245718565      0.087126140793
+  C       0.332784483889      0.000606180860      0.334170594677
+  C       0.416426592164      0.083214731161      0.416145959187
+  C       0.331205512869      0.001027840542      0.667702972098
+  C       0.414012453565      0.082434872822      0.750700892537
+  C       0.333183991260      0.335141527720      0.999640972492
+  C       0.418421614672      0.418700638664      0.081846513284
+  C       0.333768158961      0.334075996367      0.334173176158
+  C       0.416199315226      0.415422500382      0.416726139570
+  C       0.335851242616      0.330753799250      0.667459485449
+  C       0.415232122043      0.417852776895      0.751646937570
+  C       0.331495474209      0.665868364551      0.000656907320
+  C       0.417012884096      0.750829386482      0.082567969247
+  C       0.331557298169      0.667562534586      0.333161688130
+  C       0.416589706048      0.749783123914      0.416312150519
+  C       0.333181159460      0.664721254373      0.668259886995
+  C       0.418140104519      0.749677704840      0.750659069406
+  C       0.667251130970      0.000118019873      0.997105265244
+  C       0.752726827043      0.082336041468      0.082676600658
+  C       0.668954308480      0.996766909586      0.335714346804
+  C       0.751488465224      0.084662577328      0.416306430844
+  C       0.666209127299      0.002588463761      0.666559738379
+  C       0.752149578028      0.081578916044      0.749061350150
+  C       0.667376471287      0.331592682343      0.003306838440
+  C       0.751042640114      0.414648624886      0.082407396007
+  C       0.665424357741      0.330975425222      0.336336985125
+  C       0.747404904692      0.414914527797      0.421855130850
+  C       0.667284970199      0.334396134619      0.664239453232
+  C       0.747051299411      0.417900224569      0.751223632760
+  C       0.668734338537      0.667847471511      0.999016611230
+  C       0.749784572228      0.746326859497      0.086611314201
+  C       0.665696871119      0.668805681795      0.332982948306
+  C       0.747609098021      0.751894569662      0.414939685989
+  C       0.666257389910      0.668573826212      0.663675293186
+  C       0.751418419114      0.750599838300      0.746697876586
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 73,
+  "local_idx": 13,
+  "prefix": "diamond-zg-A1-073",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-073",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-073"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-073'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999210110953      0.004526471328      0.998091986838
+  C       0.083568574297      0.083260620033      0.082587177465
+  C       0.999738078044      0.000934983891      0.334182119358
+  C       0.084804028460      0.084253950277      0.416142867570
+  C       0.003279844703      0.998230076425      0.667203637796
+  C       0.085188683581      0.083146403059      0.749299991341
+  C       0.000574878751      0.333049042656      0.999531094360
+  C       0.082084828611      0.417547939420      0.081948096320
+  C       0.999401226192      0.332200347457      0.334161238506
+  C       0.080714094681      0.418995569858      0.413184433548
+  C       0.999063299141      0.333761799265      0.668824583613
+  C       0.081801801597      0.416630398966      0.749986793374
+  C       0.998016695916      0.667104146421      0.000890721320
+  C       0.080991370691      0.750340332141      0.082665499341
+  C       0.001720384485      0.669556261363      0.330886195046
+  C       0.081138995877      0.752116523344      0.415081517256
+  C       0.998936088017      0.666752757488      0.667101061204
+  C       0.087821826335      0.746318722556      0.751235426742
+  C       0.334676380878      0.998808237115      0.999045335615
+  C       0.418994949507      0.081563628095      0.085378955229
+  C       0.334225197775      0.997690272909      0.334321055048
+  C       0.415884507513      0.081458584465      0.417570442275
+  C       0.333831727704      0.001658660426      0.663920828775
+  C       0.417944985517      0.085235817781      0.748512874800
+  C       0.332509054326      0.333997023444      0.997700192584
+  C       0.411722259716      0.420648330887      0.082606168596
+  C       0.332912540217      0.333433563895      0.332901787251
+  C       0.416259814181      0.415839468140      0.416335365701
+  C       0.332556647001      0.334488905969      0.668042824579
+  C       0.416201231849      0.416861541250      0.751428219949
+  C       0.333897220777      0.667422471483      0.998449191025
+  C       0.415918842997      0.751102961200      0.084789944043
+  C       0.332317259388      0.665883846915      0.332731042337
+  C       0.413907621682      0.753916487843      0.416880039788
+  C       0.334008465162      0.664421140554      0.667438768089
+  C       0.415611729488      0.752095496487      0.747322951194
+  C       0.665221673493      0.998938650922      0.001725433736
+  C       0.752295938677      0.082732793413      0.082772907744
+  C       0.666931960236      0.001040050575      0.331575601492
+  C       0.752220467534      0.084921423342      0.413219287598
+  C       0.665953568887      0.999762993538      0.667538954765
+  C       0.748080404091      0.084532458724      0.750955865234
+  C       0.668310023359      0.331541015930      0.998232289505
+  C       0.751802051626      0.415679188794      0.083722141658
+  C       0.667895786984      0.331840469712      0.332310768743
+  C       0.747134905846      0.415677888331      0.419135478559
+  C       0.666570679646      0.332842130567      0.666640041906
+  C       0.751356540882      0.417795269404      0.748879794305
+  C       0.667330090684      0.665234141794      0.001683529422
+  C       0.753174110943      0.748517805877      0.081021440331
+  C       0.664566173390      0.665990847656      0.332989104806
+  C       0.751983532629      0.749959669585      0.415937217886
+  C       0.663356746620      0.666758783792      0.670248661420
+  C       0.750095163203      0.748680070838      0.749767104916
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-073'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-073'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999210110953      0.004526471328      0.998091986838
+  C       0.083568574297      0.083260620033      0.082587177465
+  C       0.999738078044      0.000934983891      0.334182119358
+  C       0.084804028460      0.084253950277      0.416142867570
+  C       0.003279844703      0.998230076425      0.667203637796
+  C       0.085188683581      0.083146403059      0.749299991341
+  C       0.000574878751      0.333049042656      0.999531094360
+  C       0.082084828611      0.417547939420      0.081948096320
+  C       0.999401226192      0.332200347457      0.334161238506
+  C       0.080714094681      0.418995569858      0.413184433548
+  C       0.999063299141      0.333761799265      0.668824583613
+  C       0.081801801597      0.416630398966      0.749986793374
+  C       0.998016695916      0.667104146421      0.000890721320
+  C       0.080991370691      0.750340332141      0.082665499341
+  C       0.001720384485      0.669556261363      0.330886195046
+  C       0.081138995877      0.752116523344      0.415081517256
+  C       0.998936088017      0.666752757488      0.667101061204
+  C       0.087821826335      0.746318722556      0.751235426742
+  C       0.334676380878      0.998808237115      0.999045335615
+  C       0.418994949507      0.081563628095      0.085378955229
+  C       0.334225197775      0.997690272909      0.334321055048
+  C       0.415884507513      0.081458584465      0.417570442275
+  C       0.333831727704      0.001658660426      0.663920828775
+  C       0.417944985517      0.085235817781      0.748512874800
+  C       0.332509054326      0.333997023444      0.997700192584
+  C       0.411722259716      0.420648330887      0.082606168596
+  C       0.332912540217      0.333433563895      0.332901787251
+  C       0.416259814181      0.415839468140      0.416335365701
+  C       0.332556647001      0.334488905969      0.668042824579
+  C       0.416201231849      0.416861541250      0.751428219949
+  C       0.333897220777      0.667422471483      0.998449191025
+  C       0.415918842997      0.751102961200      0.084789944043
+  C       0.332317259388      0.665883846915      0.332731042337
+  C       0.413907621682      0.753916487843      0.416880039788
+  C       0.334008465162      0.664421140554      0.667438768089
+  C       0.415611729488      0.752095496487      0.747322951194
+  C       0.665221673493      0.998938650922      0.001725433736
+  C       0.752295938677      0.082732793413      0.082772907744
+  C       0.666931960236      0.001040050575      0.331575601492
+  C       0.752220467534      0.084921423342      0.413219287598
+  C       0.665953568887      0.999762993538      0.667538954765
+  C       0.748080404091      0.084532458724      0.750955865234
+  C       0.668310023359      0.331541015930      0.998232289505
+  C       0.751802051626      0.415679188794      0.083722141658
+  C       0.667895786984      0.331840469712      0.332310768743
+  C       0.747134905846      0.415677888331      0.419135478559
+  C       0.666570679646      0.332842130567      0.666640041906
+  C       0.751356540882      0.417795269404      0.748879794305
+  C       0.667330090684      0.665234141794      0.001683529422
+  C       0.753174110943      0.748517805877      0.081021440331
+  C       0.664566173390      0.665990847656      0.332989104806
+  C       0.751983532629      0.749959669585      0.415937217886
+  C       0.663356746620      0.666758783792      0.670248661420
+  C       0.750095163203      0.748680070838      0.749767104916
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 74,
+  "local_idx": 14,
+  "prefix": "diamond-zg-A1-074",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-074",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-074"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-074'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999029971411      0.998392497909      0.002920432445
+  C       0.085000672546      0.084473583229      0.081799638698
+  C       0.003219008080      0.998159349053      0.333547478060
+  C       0.084123327888      0.086356012679      0.416604936232
+  C       0.000449446452      0.002024609308      0.666490378417
+  C       0.085522541502      0.080881994631      0.750147607880
+  C       0.999553938277      0.331971010908      0.000561683539
+  C       0.084158744311      0.415846702025      0.080954178975
+  C       0.000711095249      0.332114143436      0.333058077791
+  C       0.083665152202      0.417838031562      0.414111179053
+  C       0.997613260112      0.334844364905      0.666182871289
+  C       0.085925852724      0.414319671832      0.751310040733
+  C       0.999787402645      0.664878393515      0.001679863878
+  C       0.080885946246      0.749702593501      0.086729515105
+  C       0.999533376694      0.665279895849      0.336174178602
+  C       0.084866447103      0.749336659653      0.415642962647
+  C       0.001804609559      0.666159042607      0.664553236352
+  C       0.082096291547      0.752749456873      0.751444346105
+  C       0.336793153377      0.999034686518      0.997741651047
+  C       0.418281064055      0.082611116516      0.081327661191
+  C       0.333356424857      0.999883282769      0.331828477695
+  C       0.416021163135      0.083340117696      0.416823157667
+  C       0.334038874584      0.998037752591      0.668499227961
+  C       0.417665067835      0.083536897652      0.750327516101
+  C       0.332148100350      0.335431710150      0.997256769099
+  C       0.415579079810      0.417287762839      0.082407173747
+  C       0.332729952276      0.335061036592      0.332058907096
+  C       0.418762851659      0.415181641273      0.417769966208
+  C       0.333603066927      0.332947952729      0.665395543151
+  C       0.414486966582      0.418368524431      0.750081404672
+  C       0.333320195365      0.664949936927      0.000958966348
+  C       0.415470506058      0.751167921555      0.080598992528
+  C       0.332836945590      0.666521200130      0.331751645788
+  C       0.417332945427      0.750436946499      0.413311930252
+  C       0.333385552630      0.666026555188      0.667950819198
+  C       0.414206911704      0.750421798548      0.751129297298
+  C       0.667446075778      0.000408820167      0.999189047976
+  C       0.750901933908      0.082159388769      0.083788641997
+  C       0.664628454684      0.001882563816      0.333491888259
+  C       0.751399340872      0.080469896600      0.416245691729
+  C       0.664570176428      0.001780870011      0.666341297179
+  C       0.751139944144      0.081624432513      0.749043768032
+  C       0.668949702196      0.335429620449      0.997094776311
+  C       0.748019452101      0.416276013824      0.083162317696
+  C       0.665632300649      0.338452621776      0.331347723034
+  C       0.751114350701      0.416710539022      0.416569330577
+  C       0.669136815255      0.334797241787      0.664901706814
+  C       0.749594542332      0.415983655088      0.752027342714
+  C       0.665311827306      0.665843539263      0.999581306260
+  C       0.748282358015      0.748564362054      0.085626893366
+  C       0.667577028130      0.663631960633      0.332359434695
+  C       0.750869107305      0.750804203617      0.416371968279
+  C       0.667253132316      0.668054062225      0.665388011758
+  C       0.749623573901      0.749997357969      0.750273913528
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-074'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-074'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.999029971411      0.998392497909      0.002920432445
+  C       0.085000672546      0.084473583229      0.081799638698
+  C       0.003219008080      0.998159349053      0.333547478060
+  C       0.084123327888      0.086356012679      0.416604936232
+  C       0.000449446452      0.002024609308      0.666490378417
+  C       0.085522541502      0.080881994631      0.750147607880
+  C       0.999553938277      0.331971010908      0.000561683539
+  C       0.084158744311      0.415846702025      0.080954178975
+  C       0.000711095249      0.332114143436      0.333058077791
+  C       0.083665152202      0.417838031562      0.414111179053
+  C       0.997613260112      0.334844364905      0.666182871289
+  C       0.085925852724      0.414319671832      0.751310040733
+  C       0.999787402645      0.664878393515      0.001679863878
+  C       0.080885946246      0.749702593501      0.086729515105
+  C       0.999533376694      0.665279895849      0.336174178602
+  C       0.084866447103      0.749336659653      0.415642962647
+  C       0.001804609559      0.666159042607      0.664553236352
+  C       0.082096291547      0.752749456873      0.751444346105
+  C       0.336793153377      0.999034686518      0.997741651047
+  C       0.418281064055      0.082611116516      0.081327661191
+  C       0.333356424857      0.999883282769      0.331828477695
+  C       0.416021163135      0.083340117696      0.416823157667
+  C       0.334038874584      0.998037752591      0.668499227961
+  C       0.417665067835      0.083536897652      0.750327516101
+  C       0.332148100350      0.335431710150      0.997256769099
+  C       0.415579079810      0.417287762839      0.082407173747
+  C       0.332729952276      0.335061036592      0.332058907096
+  C       0.418762851659      0.415181641273      0.417769966208
+  C       0.333603066927      0.332947952729      0.665395543151
+  C       0.414486966582      0.418368524431      0.750081404672
+  C       0.333320195365      0.664949936927      0.000958966348
+  C       0.415470506058      0.751167921555      0.080598992528
+  C       0.332836945590      0.666521200130      0.331751645788
+  C       0.417332945427      0.750436946499      0.413311930252
+  C       0.333385552630      0.666026555188      0.667950819198
+  C       0.414206911704      0.750421798548      0.751129297298
+  C       0.667446075778      0.000408820167      0.999189047976
+  C       0.750901933908      0.082159388769      0.083788641997
+  C       0.664628454684      0.001882563816      0.333491888259
+  C       0.751399340872      0.080469896600      0.416245691729
+  C       0.664570176428      0.001780870011      0.666341297179
+  C       0.751139944144      0.081624432513      0.749043768032
+  C       0.668949702196      0.335429620449      0.997094776311
+  C       0.748019452101      0.416276013824      0.083162317696
+  C       0.665632300649      0.338452621776      0.331347723034
+  C       0.751114350701      0.416710539022      0.416569330577
+  C       0.669136815255      0.334797241787      0.664901706814
+  C       0.749594542332      0.415983655088      0.752027342714
+  C       0.665311827306      0.665843539263      0.999581306260
+  C       0.748282358015      0.748564362054      0.085626893366
+  C       0.667577028130      0.663631960633      0.332359434695
+  C       0.750869107305      0.750804203617      0.416371968279
+  C       0.667253132316      0.668054062225      0.665388011758
+  C       0.749623573901      0.749997357969      0.750273913528
+
+K_POINTS automatic
+2 2 2 0 0 0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 77,
+  "local_idx": 17,
+  "prefix": "diamond-zg-A1-077",
+  "amplitude_ang": 0.01,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-077",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-077"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-077'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.003770052868      0.997136314820      0.999227919332
+  C       0.081171725306      0.084732449162      0.084103850788
+  C       0.001462235514      0.998256555810      0.333535311838
+  C       0.084996269341      0.082944141515      0.414109317374
+  C       0.001155740827      0.000567304842      0.663859047276
+  C       0.083867201131      0.081998361007      0.747927451992
+  C       0.000825258930      0.330605548355      0.002218009725
+  C       0.084665381346      0.412806972229      0.085991206669
+  C       0.999144935195      0.332510073990      0.331852208648
+  C       0.082436244844      0.414863543624      0.416863572443
+  C       0.001036914766      0.333326305515      0.666575270500
+  C       0.084258664068      0.419653448790      0.747740273254
+  C       0.002150589813      0.665651515842      0.998006059083
+  C       0.083941646110      0.749005841452      0.082475705429
+  C       0.997700949775      0.669279885047      0.334670514819
+  C       0.080897397070      0.751330670244      0.417212026530
+  C       0.000965369435      0.667207138909      0.665005509003
+  C       0.085911048969      0.746951214446      0.748783445649
+  C       0.331493405860      0.001968264108      0.001612362494
+  C       0.420002481804      0.083039281956      0.080531883446
+  C       0.332674203387      0.998453015268      0.335099722632
+  C       0.414370365710      0.082249701350      0.416948288417
+  C       0.331399537038      0.000653500256      0.665736451562
+  C       0.415269403582      0.084963510018      0.750453118485
+  C       0.334664314731      0.334996511178      0.998565528041
+  C       0.416299224467      0.416702031464      0.084380462539
+  C       0.332282351629      0.333859252305      0.333203132395
+  C       0.415898514689      0.415386486146      0.420129616227
+  C       0.333373967442      0.331477378416      0.669011386943
+  C       0.417192529679      0.418378954745      0.746595808981
+  C       0.330209054292      0.668075031354      0.999350866817
+  C       0.417025414643      0.748317656128      0.084972866399
+  C       0.331595377573      0.665052021206      0.332483346130
+  C       0.417199097535      0.750746639082      0.415382173379
+  C       0.332862031455      0.666962505555      0.668183748041
+  C       0.414307361276      0.751461720728      0.751271941195
+  C       0.662742646196      0.000228728451      0.003553514610
+  C       0.750504875247      0.084714933578      0.080983663546
+  C       0.668951181751      0.000760485308      0.332410149393
+  C       0.749594160176      0.083626283889      0.417468602814
+  C       0.665895555553      0.000621951001      0.666525679615
+  C       0.752030193844      0.082357724008      0.748928439887
+  C       0.668358673345      0.333689992442      0.999171340314
+  C       0.748665081804      0.415097647476      0.083972164085
+  C       0.665854884993      0.334982756632      0.331972417105
+  C       0.751511590861      0.413694107658      0.416924166997
+  C       0.665385283219      0.332333171474      0.666418537526
+  C       0.749050191514      0.415756395617      0.751163672976
+  C       0.665856741008      0.663913359612      0.000617215857
+  C       0.749465339728      0.749544100506      0.083645247737
+  C       0.665909506377      0.664017288429      0.334973772835
+  C       0.748855804183      0.751089672598      0.416067368238
+  C       0.664672450888      0.667600193485      0.668355006466
+  C       0.750507983275      0.750331667669      0.749089100443
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/pw2bgw.in

@@ -0,0 +1,7 @@
+&input_pw2bgw
+  prefix = 'diamond-zg-A1-077'
+  outdir = './tmp'
+  real_or_complex = 2
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+/

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'diamond-zg-A1-077'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.003770052868      0.997136314820      0.999227919332
+  C       0.081171725306      0.084732449162      0.084103850788
+  C       0.001462235514      0.998256555810      0.333535311838
+  C       0.084996269341      0.082944141515      0.414109317374
+  C       0.001155740827      0.000567304842      0.663859047276
+  C       0.083867201131      0.081998361007      0.747927451992
+  C       0.000825258930      0.330605548355      0.002218009725
+  C       0.084665381346      0.412806972229      0.085991206669
+  C       0.999144935195      0.332510073990      0.331852208648
+  C       0.082436244844      0.414863543624      0.416863572443
+  C       0.001036914766      0.333326305515      0.666575270500
+  C       0.084258664068      0.419653448790      0.747740273254
+  C       0.002150589813      0.665651515842      0.998006059083
+  C       0.083941646110      0.749005841452      0.082475705429
+  C       0.997700949775      0.669279885047      0.334670514819
+  C       0.080897397070      0.751330670244      0.417212026530
+  C       0.000965369435      0.667207138909      0.665005509003
+  C       0.085911048969      0.746951214446      0.748783445649
+  C       0.331493405860      0.001968264108      0.001612362494
+  C       0.420002481804      0.083039281956      0.080531883446
+  C       0.332674203387      0.998453015268      0.335099722632
+  C       0.414370365710      0.082249701350      0.416948288417
+  C       0.331399537038      0.000653500256      0.665736451562
+  C       0.415269403582      0.084963510018      0.750453118485
+  C       0.334664314731      0.334996511178      0.998565528041
+  C       0.416299224467      0.416702031464      0.084380462539
+  C       0.332282351629      0.333859252305      0.333203132395
+  C       0.415898514689      0.415386486146      0.420129616227
+  C       0.333373967442      0.331477378416      0.669011386943
+  C       0.417192529679      0.418378954745      0.746595808981
+  C       0.330209054292      0.668075031354      0.999350866817
+  C       0.417025414643      0.748317656128      0.084972866399
+  C       0.331595377573      0.665052021206      0.332483346130
+  C       0.417199097535      0.750746639082      0.415382173379
+  C       0.332862031455      0.666962505555      0.668183748041
+  C       0.414307361276      0.751461720728      0.751271941195
+  C       0.662742646196      0.000228728451      0.003553514610
+  C       0.750504875247      0.084714933578      0.080983663546
+  C       0.668951181751      0.000760485308      0.332410149393
+  C       0.749594160176      0.083626283889      0.417468602814
+  C       0.665895555553      0.000621951001      0.666525679615
+  C       0.752030193844      0.082357724008      0.748928439887
+  C       0.668358673345      0.333689992442      0.999171340314
+  C       0.748665081804      0.415097647476      0.083972164085
+  C       0.665854884993      0.334982756632      0.331972417105
+  C       0.751511590861      0.413694107658      0.416924166997
+  C       0.665385283219      0.332333171474      0.666418537526
+  C       0.749050191514      0.415756395617      0.751163672976
+  C       0.665856741008      0.663913359612      0.000617215857
+  C       0.749465339728      0.749544100506      0.083645247737
+  C       0.665909506377      0.664017288429      0.334973772835
+  C       0.748855804183      0.751089672598      0.416067368238
+  C       0.664672450888      0.667600193485      0.668355006466
+  C       0.750507983275      0.750331667669      0.749089100443
+
+K_POINTS automatic
+2 2 2 0 0 0

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

@@ -0,0 +1,15 @@
+{
+  "idx": 81,
+  "local_idx": 21,
+  "prefix": "diamond-zg-A1-081",
+  "amplitude_ang": 0.03,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/calc.py

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

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.json

@@ -0,0 +1,15 @@
+{
+  "idx": 87,
+  "local_idx": 27,
+  "prefix": "diamond-zg-A1-087",
+  "amplitude_ang": 0.03,
+  "n_atoms": 54,
+  "sc_size": [
+    3,
+    3,
+    3
+  ],
+  "lattice_ang": 3.5473290000000004,
+  "seed": 1042,
+  "clean_axis": "more_same_distribution_data"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.release.json

@@ -0,0 +1,8 @@
+{
+  "dataset": "zg_train_a1_clean",
+  "frame_id": "disp-087",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-087"
+}

releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/nscf.in

@@ -0,0 +1,90 @@
+&CONTROL
+ calculation = 'nscf'
+ prefix = 'diamond-zg-A1-087'
+ pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp'
+ outdir = './tmp'
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 54
+ ntyp = 1
+ ecutwfc = 80.0
+ nbnd = 120
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.70
+ conv_thr = 1.0d-14
+/
+
+CELL_PARAMETERS angstrom
+    0.0000000000  5.3209935000  5.3209935000
+    5.3209935000  0.0000000000  5.3209935000
+    5.3209935000  5.3209935000  0.0000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.001217104970      0.994547858215      0.003219888634
+  C       0.086554864915      0.089758189526      0.074714580713
+  C       0.001733549590      0.002810755253      0.334969594537
+  C       0.083807033971      0.091229962943      0.413395850985
+  C       0.007063691890      0.999452552963      0.660481566978
+  C       0.084332913434      0.083928811997      0.750059834870
+  C       0.999984173055      0.328542787116      0.997873697506
+  C       0.080294077921      0.426111621925      0.080536798078
+  C       0.005580535710      0.335196972509      0.326612285453
+  C       0.083037520775      0.422038446506      0.415805139461
+  C       0.005488958269      0.328371151142      0.661508849625
+  C       0.081353101826      0.411808300238      0.755081850726
+  C       0.992097804453      0.677598232775      0.997262724718
+  C       0.075995199753      0.750161670874      0.091372738737
+  C       0.994307118702      0.676248873476      0.328328923803
+  C       0.084211583730      0.748021658240      0.406846224710
+  C       0.993715770462      0.660732613469      0.675437217552
+  C       0.076930603537      0.751084643775      0.755214611977
+  C       0.334214047367      0.990800371805      0.000603891107
+  C       0.404492663408      0.082877953671      0.082239838607
+  C       0.333343527029      0.000852420546      0.337516513407
+  C       0.412789490447      0.081644853406      0.422067767085
+  C       0.333877345798      0.994601299309      0.665849926485
+  C       0.420441596700      0.085635365595      0.747878429959
+  C       0.340118480565      0.327038964055      0.998022296671
+  C       0.423914490874      0.424609563034      0.074184038422
+  C       0.333580821998      0.332199091426      0.331833354766
+  C       0.415163500968      0.421545120699      0.414843474457
+  C       0.331056071115      0.341817217686      0.663600470766
+  C       0.412052862812      0.422005088099      0.747044836551
+  C       0.326831986979      0.668763049896      0.007476341018
+  C       0.415804654907      0.750501324970      0.075617243644
+  C       0.338164775417      0.668928331202      0.327295589673
+  C       0.421842345291      0.745242234338      0.422999526088
+  C       0.341397880669      0.665059467088      0.670706205784
+  C       0.403328378824      0.750035273659      0.755234045369
+  C       0.663151312578      0.993650201967      0.007567078241
+  C       0.752188702453      0.083909312415      0.081861461010
+  C       0.669959209919      0.994216275285      0.332397765848
+  C       0.745250161963      0.084157254946      0.418962165360
+  C       0.671990893808      0.996050254062      0.664323054100
+  C       0.744769699922      0.086132624960      0.762796608243
+  C       0.671636106003      0.334957228270      0.004628600705
+  C       0.757574068773      0.419925691575      0.069401605416
+  C       0.665453915663      0.340923821376      0.337105725694
+  C       0.754968531111      0.420015874892      0.414402758080
+  C       0.661712693334      0.335283399324      0.671750344539
+  C       0.743323878209      0.415145278297      0.749331514871
+  C       0.661649738238      0.666386697812      0.010264976115
+  C       0.743768012533      0.752496327026      0.086994048106
+  C       0.665418611991      0.676074097411      0.335048864056
+  C       0.754646107066      0.752854404035      0.411820716918
+  C       0.668748996572      0.669756924298      0.659476276714
+  C       0.742765241114      0.749232899517      0.748901345243
+
+K_POINTS crystal
+2
+  0.0000000000  0.0000000000  0.0000000000  1.0
+  0.0000000000  1.0800000000  1.0800000000  1.0