Simple schema examples #40
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,35 @@ | ||
| """ | ||
| The complete list of the general computation properties. | ||
| """ | ||
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| calcinfo_properties = {} | ||
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| calcinfo_properties["calcinfo_nbasis"] = { | ||
| "type": "number", | ||
| "multipleOf": 1.0, | ||
| "description": "The number of basis functions for the computation." | ||
| } | ||
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| calcinfo_properties["calcinfo_nmo"] = { | ||
| "type": "number", | ||
| "multipleOf": 1.0, | ||
| "description": "The number of molecular orbitals for the computation." | ||
| } | ||
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| calcinfo_properties["calcinfo_nalapha"] = { | ||
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| "type": "number", | ||
| "multipleOf": 1.0, | ||
| "description": "The number of alpha electrons in the computation." | ||
| } | ||
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| calcinfo_properties["calcinfo_nbeta"] = { | ||
| "type": "number", | ||
| "multipleOf": 1.0, | ||
| "description": "The number of beta electrons in the computation." | ||
| } | ||
|
There was a problem hiding this comment. Does something like reference (RHF/UHF/ROHF) go in This is related to the discussion about properties (HF vs. CCSD dipole moment); I think the same thing applies. There was a problem hiding this comment. I'm not sure there is a clear line yet. To me, I think thats a single computation. I kind of feel those specification might come in method as the choice to use ROHF SCF/UHF CCSD is a user setting. |
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| calcinfo_properties["calcinfo_natom"] = { | ||
| "type": "number", | ||
| "multipleOf": 1.0, | ||
| "description": "The number of atoms in the computation." | ||
| } | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,4 +1,6 @@ | ||
| { | ||
| "schema_name": "QC_JSON", | ||
| "schema_version": "v0.1", | ||
| "molecule": { | ||
| "geometry": [ | ||
| 0, | ||
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||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,4 +1,6 @@ | ||
| { | ||
| "schema_name": "QC_JSON", | ||
| "schema_version": "v0.1", | ||
| "molecule": { | ||
| "geometry": [ | ||
| 0, | ||
|
|
||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,24 @@ | ||
| { | ||
| "schema_name": "QC_JSON", | ||
| "schema_version": "v0.1", | ||
| "molecule": { | ||
| "geometry": [ | ||
| 0, | ||
| 0, | ||
| 0, | ||
| 0, | ||
| 0, | ||
| 6 | ||
| ], | ||
| "symbols": [ | ||
| "He", | ||
| "He" | ||
| ] | ||
| }, | ||
| "driver": "energy", | ||
| "model": { | ||
| "method": "VV10", | ||
| "basis": "cc-pVDZ" | ||
| }, | ||
| "keywords": {} | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,50 @@ | ||
| { | ||
| "schema_name": "QC_JSON", | ||
| "schema_version": "v0.1", | ||
| "molecule": { | ||
| "geometry": [ | ||
| 0, | ||
| 0, | ||
| 0, | ||
| 0, | ||
| 0, | ||
| 6 | ||
| ], | ||
| "symbols": [ | ||
| "He", | ||
| "He" | ||
| ] | ||
| }, | ||
| "driver": "energy", | ||
| "model": { | ||
| "method": "VV10", | ||
| "basis": "cc-pVDZ" | ||
| }, | ||
| "keywords": {}, | ||
| "provenance": { | ||
| "creator": "QM Program", | ||
| "version": "1.1", | ||
| "routine": "module.json.run_json" | ||
| }, | ||
| "return_result": -5.815121364568496, | ||
| "success": true, | ||
| "properties": { | ||
| "calcinfo_nbasis": 10, | ||
| "calcinfo_nmo": 10, | ||
| "calcinfo_nalapha": 2, | ||
| "calcinfo_nbeta": 2, | ||
| "calcinfo_natom": 2, | ||
| "scf_one_electron_energy": -9.10156722786234, | ||
| "scf_two_electron_energy": 4.782528510470115, | ||
| "nuclear_repulsion_energy": 0.6666666666666666, | ||
| "scf_dipole_moment": [ | ||
| 0.0, | ||
| 0.0, | ||
| 9.030096599360606e-14 | ||
| ], | ||
| "scf_iterations": 3, | ||
| "scf_total_energy": -5.815121364568496, | ||
| "scf_vv10_energy": 0.018799951240226136, | ||
| "scf_xc_energy": -2.181549265083163 | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,28 @@ | ||
| { | ||
| "schema_name": "QC_JSON", | ||
| "schema_version": "v0.1", | ||
| "molecule": { | ||
| "geometry": [ | ||
| 0.0, | ||
| 0.0, | ||
| -0.1294769411935893, | ||
| 0.0, | ||
| -1.494187339479985, | ||
| 1.0274465079245698, | ||
| 0.0, | ||
| 1.494187339479985, | ||
| 1.0274465079245698 | ||
| ], | ||
| "symbols": [ | ||
| "O", | ||
| "H", | ||
| "H" | ||
| ] | ||
| }, | ||
| "driver": "energy", | ||
| "model": { | ||
| "method": "B3LYP", | ||
| "basis": "cc-pVDZ" | ||
| }, | ||
| "keywords": {} | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,53 @@ | ||
| { | ||
| "schema_name": "QC_JSON", | ||
| "schema_version": "v0.1", | ||
| "molecule": { | ||
| "geometry": [ | ||
| 0.0, | ||
| 0.0, | ||
| -0.1294769411935893, | ||
| 0.0, | ||
| -1.494187339479985, | ||
| 1.0274465079245698, | ||
| 0.0, | ||
| 1.494187339479985, | ||
| 1.0274465079245698 | ||
| ], | ||
| "symbols": [ | ||
| "O", | ||
| "H", | ||
| "H" | ||
| ] | ||
| }, | ||
| "driver": "energy", | ||
| "model": { | ||
| "method": "B3LYP", | ||
| "basis": "cc-pVDZ" | ||
| }, | ||
| "keywords": {}, | ||
| "provenance": { | ||
| "creator": "QM Program", | ||
| "version": "1.1", | ||
| "routine": "module.json.run_json" | ||
| }, | ||
| "return_result": -76.4187620271478, | ||
| "success": true, | ||
| "properties": { | ||
| "calcinfo_nbasis": 24, | ||
| "calcinfo_nmo": 24, | ||
| "calcinfo_nalapha": 5, | ||
| "calcinfo_nbeta": 5, | ||
| "calcinfo_natom": 3, | ||
| "scf_one_electron_energy": -122.5182981454265, | ||
| "scf_two_electron_energy": 44.844942513688004, | ||
| "nuclear_repulsion_energy": 8.80146205625184, | ||
| "scf_dipole_moment": [ | ||
| 0.0, | ||
| 0.0, | ||
| 1.925357619589245 | ||
| ], | ||
| "scf_iterations": 6, | ||
| "scf_total_energy": -76.4187620271478, | ||
| "scf_xc_energy": -7.546868451661161 | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,28 @@ | ||
| { | ||
| "schema_name": "QC_JSON", | ||
| "schema_version": "v0.1", | ||
| "molecule": { | ||
| "geometry": [ | ||
| 0.0, | ||
| 0.0, | ||
| -0.1294769411935893, | ||
| 0.0, | ||
| -1.494187339479985, | ||
| 1.0274465079245698, | ||
| 0.0, | ||
| 1.494187339479985, | ||
| 1.0274465079245698 | ||
| ], | ||
| "symbols": [ | ||
| "O", | ||
| "H", | ||
| "H" | ||
| ] | ||
| }, | ||
| "driver": "energy", | ||
| "model": { | ||
| "method": "MP2", | ||
| "basis": "cc-pVDZ" | ||
| }, | ||
| "keywords": {} | ||
| } |
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Do we need to duplicate
calcinfoin the key name if it's already in the filename and the struct name?There was a problem hiding this comment.
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Keep in mind the structure is flattened. The python is just there to help build out a structure instead of writing a single 5k line schema.