Hugging Face's logo

Datasets:
ericqu
/
OME

Dataset card Files
xet
 Community
ericqu commited on
Commit
8a2d342
·
verified ·
1 Parent(s): 691d0ce

Add files using upload-large-folder tool

Browse files
Files changed (50) hide show
  1. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_shell/zarr.json +68 -0
  2. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_z/zarr.json +65 -0
  3. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_a_offsets/zarr.json +65 -0
  4. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_a_offsets/zarr.json +65 -0
  5. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_b/zarr.json +65 -0
  6. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_b_offsets/zarr.json +65 -0
  7. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_a_offsets/zarr.json +65 -0
  8. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_a/zarr.json +65 -0
  9. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_b/zarr.json +65 -0
  10. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_occ_a/zarr.json +65 -0
  11. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_occ_b/zarr.json +65 -0
  12. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/pair_loewdin_bo_value/zarr.json +65 -0
  13. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/pair_mayer_bo_value/zarr.json +65 -0
  14. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/pair_mulliken_ovlp_index/zarr.json +68 -0
  15. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/scalar_f8/zarr.json +68 -0
  16. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/vec/zarr.json +68 -0
  17. fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/zarr.json +0 -0
  18. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/atom_offsets/c/0 +0 -0
  19. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/atom_z/c/0 +0 -0
  20. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/cmo_a_offsets/c/0 +0 -0
  21. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/cmo_b_offsets/c/0 +0 -0
  22. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/cmo_b_offsets/zarr.json +65 -0
  23. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/eps_a_offsets/c/0 +0 -0
  24. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/eps_b_offsets/c/0 +0 -0
  25. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/flags/c/0/0 +0 -0
  26. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/fock_a_offsets/c/0 +0 -0
  27. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/fock_b_offsets/c/0 +0 -0
  28. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_eps_a_offsets/c/0 +0 -0
  29. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_eps_a_offsets/zarr.json +65 -0
  30. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_eps_b_offsets/c/0 +0 -0
  31. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_a/c/0 +0 -0
  32. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_a_offsets/c/0 +0 -0
  33. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_b/c/0 +0 -0
  34. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_b_offsets/c/0 +0 -0
  35. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_b_offsets/zarr.json +65 -0
  36. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/mo_f8/c/0/0 +0 -0
  37. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/mo_flags/c/0/0 +0 -0
  38. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/mo_i/c/0/0 +0 -0
  39. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/occ_a/c/0 +0 -0
  40. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/occ_b/c/0 +0 -0
  41. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_loewdin_bo_index/c/0/0 +0 -0
  42. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_loewdin_bo_offsets/c/0 +0 -0
  43. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_index/c/0/0 +0 -0
  44. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_index/zarr.json +68 -0
  45. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_offsets/c/0 +0 -0
  46. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_offsets/zarr.json +65 -0
  47. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_value/c/0 +0 -0
  48. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mulliken_ovlp_index/c/0/0 +0 -0
  49. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mulliken_ovlp_offsets/c/0 +0 -0
  50. fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/scalar_i/c/0/0 +0 -0
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_shell/zarr.json ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 177444,
4
+ 25
5
+ ],
6
+ "data_type": "float32",
7
+ "chunk_grid": {
8
+ "name": "regular",
9
+ "configuration": {
10
+ "chunk_shape": [
11
+ 181272,
12
+ 25
13
+ ]
14
+ }
15
+ },
16
+ "chunk_key_encoding": {
17
+ "name": "default",
18
+ "configuration": {
19
+ "separator": "/"
20
+ }
21
+ },
22
+ "fill_value": 0.0,
23
+ "codecs": [
24
+ {
25
+ "name": "sharding_indexed",
26
+ "configuration": {
27
+ "chunk_shape": [
28
+ 8632,
29
+ 25
30
+ ],
31
+ "codecs": [
32
+ {
33
+ "name": "bytes",
34
+ "configuration": {
35
+ "endian": "little"
36
+ }
37
+ },
38
+ {
39
+ "name": "blosc",
40
+ "configuration": {
41
+ "typesize": 4,
42
+ "cname": "zstd",
43
+ "clevel": 5,
44
+ "shuffle": "shuffle",
45
+ "blocksize": 0
46
+ }
47
+ }
48
+ ],
49
+ "index_codecs": [
50
+ {
51
+ "name": "bytes",
52
+ "configuration": {
53
+ "endian": "little"
54
+ }
55
+ },
56
+ {
57
+ "name": "crc32c"
58
+ }
59
+ ],
60
+ "index_location": "end"
61
+ }
62
+ }
63
+ ],
64
+ "attributes": {},
65
+ "zarr_format": 3,
66
+ "node_type": "array",
67
+ "storage_transformers": []
68
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_z/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 177444
4
+ ],
5
+ "data_type": "int16",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 181272
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 8632
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 2,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_a_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 8374
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 8374
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 8374
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_a_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 8374
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 8374
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 8374
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_b/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 620057
4
+ ],
5
+ "data_type": "float64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 635246
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0.0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 33434
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_b_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 8374
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 8374
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 8374
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_a_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 8374
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 8374
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 8374
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_a/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 3507202
4
+ ],
5
+ "data_type": "float64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 3593037
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0.0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 171097
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_b/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 620057
4
+ ],
5
+ "data_type": "float64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 635246
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0.0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 33434
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_occ_a/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 3507202
4
+ ],
5
+ "data_type": "float64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 3593037
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0.0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 171097
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_occ_b/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 620057
4
+ ],
5
+ "data_type": "float64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 635246
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0.0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 33434
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/pair_loewdin_bo_value/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 441132
4
+ ],
5
+ "data_type": "float32",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 452760
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0.0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 21560
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 4,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/pair_mayer_bo_value/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 197537
4
+ ],
5
+ "data_type": "float32",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 201800
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0.0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 10090
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 4,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/pair_mulliken_ovlp_index/zarr.json ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 449647,
4
+ 2
5
+ ],
6
+ "data_type": "int32",
7
+ "chunk_grid": {
8
+ "name": "regular",
9
+ "configuration": {
10
+ "chunk_shape": [
11
+ 467502,
12
+ 2
13
+ ]
14
+ }
15
+ },
16
+ "chunk_key_encoding": {
17
+ "name": "default",
18
+ "configuration": {
19
+ "separator": "/"
20
+ }
21
+ },
22
+ "fill_value": 0,
23
+ "codecs": [
24
+ {
25
+ "name": "sharding_indexed",
26
+ "configuration": {
27
+ "chunk_shape": [
28
+ 22262,
29
+ 2
30
+ ],
31
+ "codecs": [
32
+ {
33
+ "name": "bytes",
34
+ "configuration": {
35
+ "endian": "little"
36
+ }
37
+ },
38
+ {
39
+ "name": "blosc",
40
+ "configuration": {
41
+ "typesize": 4,
42
+ "cname": "zstd",
43
+ "clevel": 5,
44
+ "shuffle": "shuffle",
45
+ "blocksize": 0
46
+ }
47
+ }
48
+ ],
49
+ "index_codecs": [
50
+ {
51
+ "name": "bytes",
52
+ "configuration": {
53
+ "endian": "little"
54
+ }
55
+ },
56
+ {
57
+ "name": "crc32c"
58
+ }
59
+ ],
60
+ "index_location": "end"
61
+ }
62
+ }
63
+ ],
64
+ "attributes": {},
65
+ "zarr_format": 3,
66
+ "node_type": "array",
67
+ "storage_transformers": []
68
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/scalar_f8/zarr.json ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 8373,
4
+ 38
5
+ ],
6
+ "data_type": "float64",
7
+ "chunk_grid": {
8
+ "name": "regular",
9
+ "configuration": {
10
+ "chunk_shape": [
11
+ 8400,
12
+ 38
13
+ ]
14
+ }
15
+ },
16
+ "chunk_key_encoding": {
17
+ "name": "default",
18
+ "configuration": {
19
+ "separator": "/"
20
+ }
21
+ },
22
+ "fill_value": 0.0,
23
+ "codecs": [
24
+ {
25
+ "name": "sharding_indexed",
26
+ "configuration": {
27
+ "chunk_shape": [
28
+ 400,
29
+ 38
30
+ ],
31
+ "codecs": [
32
+ {
33
+ "name": "bytes",
34
+ "configuration": {
35
+ "endian": "little"
36
+ }
37
+ },
38
+ {
39
+ "name": "blosc",
40
+ "configuration": {
41
+ "typesize": 8,
42
+ "cname": "zstd",
43
+ "clevel": 5,
44
+ "shuffle": "shuffle",
45
+ "blocksize": 0
46
+ }
47
+ }
48
+ ],
49
+ "index_codecs": [
50
+ {
51
+ "name": "bytes",
52
+ "configuration": {
53
+ "endian": "little"
54
+ }
55
+ },
56
+ {
57
+ "name": "crc32c"
58
+ }
59
+ ],
60
+ "index_location": "end"
61
+ }
62
+ }
63
+ ],
64
+ "attributes": {},
65
+ "zarr_format": 3,
66
+ "node_type": "array",
67
+ "storage_transformers": []
68
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/vec/zarr.json ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 8373,
4
+ 36
5
+ ],
6
+ "data_type": "float64",
7
+ "chunk_grid": {
8
+ "name": "regular",
9
+ "configuration": {
10
+ "chunk_shape": [
11
+ 8400,
12
+ 36
13
+ ]
14
+ }
15
+ },
16
+ "chunk_key_encoding": {
17
+ "name": "default",
18
+ "configuration": {
19
+ "separator": "/"
20
+ }
21
+ },
22
+ "fill_value": 0.0,
23
+ "codecs": [
24
+ {
25
+ "name": "sharding_indexed",
26
+ "configuration": {
27
+ "chunk_shape": [
28
+ 400,
29
+ 36
30
+ ],
31
+ "codecs": [
32
+ {
33
+ "name": "bytes",
34
+ "configuration": {
35
+ "endian": "little"
36
+ }
37
+ },
38
+ {
39
+ "name": "blosc",
40
+ "configuration": {
41
+ "typesize": 8,
42
+ "cname": "zstd",
43
+ "clevel": 5,
44
+ "shuffle": "shuffle",
45
+ "blocksize": 0
46
+ }
47
+ }
48
+ ],
49
+ "index_codecs": [
50
+ {
51
+ "name": "bytes",
52
+ "configuration": {
53
+ "endian": "little"
54
+ }
55
+ },
56
+ {
57
+ "name": "crc32c"
58
+ }
59
+ ],
60
+ "index_location": "end"
61
+ }
62
+ }
63
+ ],
64
+ "attributes": {},
65
+ "zarr_format": 3,
66
+ "node_type": "array",
67
+ "storage_transformers": []
68
+ }
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/zarr.json ADDED
The diff for this file is too large to render. See raw diff
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/atom_offsets/c/0 ADDED
Binary file (1.41 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/atom_z/c/0 ADDED
Binary file (4.4 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/cmo_a_offsets/c/0 ADDED
Binary file (3.67 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/cmo_b_offsets/c/0 ADDED
Binary file (1.39 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/cmo_b_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 1189
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 1189
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 1189
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/eps_a_offsets/c/0 ADDED
Binary file (2.3 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/eps_b_offsets/c/0 ADDED
Binary file (958 Bytes). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/flags/c/0/0 ADDED
Binary file (650 Bytes). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/fock_a_offsets/c/0 ADDED
Binary file (3.56 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/fock_b_offsets/c/0 ADDED
Binary file (1.36 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_eps_a_offsets/c/0 ADDED
Binary file (2.3 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_eps_a_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 1189
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 1189
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 1189
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_eps_b_offsets/c/0 ADDED
Binary file (958 Bytes). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_a/c/0 ADDED
Binary file (7.5 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_a_offsets/c/0 ADDED
Binary file (2.3 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_b/c/0 ADDED
Binary file (2.14 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_b_offsets/c/0 ADDED
Binary file (958 Bytes). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/gbw_occ_b_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 1189
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 1189
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 1189
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/mo_f8/c/0/0 ADDED
Binary file (46.7 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/mo_flags/c/0/0 ADDED
Binary file (244 Bytes). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/mo_i/c/0/0 ADDED
Binary file (4.21 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/occ_a/c/0 ADDED
Binary file (7.5 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/occ_b/c/0 ADDED
Binary file (2.14 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_loewdin_bo_index/c/0/0 ADDED
Binary file (38.9 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_loewdin_bo_offsets/c/0 ADDED
Binary file (1.81 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_index/c/0/0 ADDED
Binary file (20.6 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_index/zarr.json ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 27477,
4
+ 2
5
+ ],
6
+ "data_type": "int32",
7
+ "chunk_grid": {
8
+ "name": "regular",
9
+ "configuration": {
10
+ "chunk_shape": [
11
+ 29416,
12
+ 2
13
+ ]
14
+ }
15
+ },
16
+ "chunk_key_encoding": {
17
+ "name": "default",
18
+ "configuration": {
19
+ "separator": "/"
20
+ }
21
+ },
22
+ "fill_value": 0,
23
+ "codecs": [
24
+ {
25
+ "name": "sharding_indexed",
26
+ "configuration": {
27
+ "chunk_shape": [
28
+ 7354,
29
+ 2
30
+ ],
31
+ "codecs": [
32
+ {
33
+ "name": "bytes",
34
+ "configuration": {
35
+ "endian": "little"
36
+ }
37
+ },
38
+ {
39
+ "name": "blosc",
40
+ "configuration": {
41
+ "typesize": 4,
42
+ "cname": "zstd",
43
+ "clevel": 5,
44
+ "shuffle": "shuffle",
45
+ "blocksize": 0
46
+ }
47
+ }
48
+ ],
49
+ "index_codecs": [
50
+ {
51
+ "name": "bytes",
52
+ "configuration": {
53
+ "endian": "little"
54
+ }
55
+ },
56
+ {
57
+ "name": "crc32c"
58
+ }
59
+ ],
60
+ "index_location": "end"
61
+ }
62
+ }
63
+ ],
64
+ "attributes": {},
65
+ "zarr_format": 3,
66
+ "node_type": "array",
67
+ "storage_transformers": []
68
+ }
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_offsets/c/0 ADDED
Binary file (1.43 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_offsets/zarr.json ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "shape": [
3
+ 1189
4
+ ],
5
+ "data_type": "int64",
6
+ "chunk_grid": {
7
+ "name": "regular",
8
+ "configuration": {
9
+ "chunk_shape": [
10
+ 1189
11
+ ]
12
+ }
13
+ },
14
+ "chunk_key_encoding": {
15
+ "name": "default",
16
+ "configuration": {
17
+ "separator": "/"
18
+ }
19
+ },
20
+ "fill_value": 0,
21
+ "codecs": [
22
+ {
23
+ "name": "sharding_indexed",
24
+ "configuration": {
25
+ "chunk_shape": [
26
+ 1189
27
+ ],
28
+ "codecs": [
29
+ {
30
+ "name": "bytes",
31
+ "configuration": {
32
+ "endian": "little"
33
+ }
34
+ },
35
+ {
36
+ "name": "blosc",
37
+ "configuration": {
38
+ "typesize": 8,
39
+ "cname": "zstd",
40
+ "clevel": 5,
41
+ "shuffle": "shuffle",
42
+ "blocksize": 0
43
+ }
44
+ }
45
+ ],
46
+ "index_codecs": [
47
+ {
48
+ "name": "bytes",
49
+ "configuration": {
50
+ "endian": "little"
51
+ }
52
+ },
53
+ {
54
+ "name": "crc32c"
55
+ }
56
+ ],
57
+ "index_location": "end"
58
+ }
59
+ }
60
+ ],
61
+ "attributes": {},
62
+ "zarr_format": 3,
63
+ "node_type": "array",
64
+ "storage_transformers": []
65
+ }
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mayer_bo_value/c/0 ADDED
Binary file (90.7 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mulliken_ovlp_index/c/0/0 ADDED
Binary file (47.1 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/pair_mulliken_ovlp_offsets/c/0 ADDED
Binary file (1.81 kB). View file
 
fullC/p2/omol/solvated_protein/outputs_241002/group_000.zarr/scalar_i/c/0/0 ADDED
Binary file (10.3 kB). View file