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Flatten options & styles files, use TOML for ORCA options & NWChem styles #26

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Merged
ghutchis merged 3 commits into from
Feb 27, 2026
Merged

Flatten options & styles files, use TOML for ORCA options & NWChem styles #26

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59c59f9
Flatten userOptions and highlightStyles spec files, use TOML for ORCA…
matterhorn103 Feb 23, 2026
74c296f
Return to previous syntax (array of objects) for tabbed interfaces
matterhorn103 Feb 25, 2026
300e890
Fix incorrect file paths, make version number 3-part
matterhorn103 Feb 27, 2026
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4 changes: 2 additions & 2 deletions pyproject.toml
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
[project]
name = "avogenerators"
version = "2.0"
version = "2.0.0"
authors = [
{ name = "Allison Vacanti", email = "allison.vacanti@kitware.com" },
{ name = "Kyle Lutz", email = "kyle.lutz@kitware.com" },
Expand Down Expand Up @@ -76,7 +76,7 @@ input-format = "cjson"
support.molecular = true
support.periodic = false
user-options = "src/avogenerators/nwchem/options.json"
highlight-styles = "src/avogenerators/nwchem/syntax.json"
highlight-styles = "src/avogenerators/nwchem/syntax.toml"

[[tool.avogadro.input-generators]]
identifier = "orca"
Expand Down
112 changes: 55 additions & 57 deletions src/avogenerators/dalton/options.json
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Original file line number Diff line number Diff line change
@@ -1,59 +1,57 @@
{
"userOptions": {
"Title": {
"type": "string",
"default": "job"
},
"Calculation Type": {
"type": "stringList",
"default": 1,
"values": [
"Single Point",
"Optimize + Frequencies",
"Frequencies",
"Optimize"
]
},
"Theory": {
"type": "stringList",
"default": 1,
"values": [
"SCF",
"DFT",
"MP2",
"CCSD",
"CCS",
"CC2"
]
},
"Basis": {
"type": "stringList",
"default": 4,
"values": [
"STO-3G",
"3-21 G",
"6-31 G(d)",
"6-31 G(d,p)",
"cc-pVDZ",
"cc-pVTZ",
"aug-cc-pVDZ",
"aug-cc-pVTZ"
]
},
"Filename Base": {
"type": "string",
"default": "job"
},
"Functional": {
"type": "stringList",
"default": 0,
"values": [
"B3LYP",
"CAMB3LYP",
"BP86",
"KT3",
"PBE"
]
}
"Title": {
"type": "string",
"default": "job"
},
"Calculation Type": {
"type": "stringList",
"default": 1,
"values": [
"Single Point",
"Optimize + Frequencies",
"Frequencies",
"Optimize"
]
},
"Theory": {
"type": "stringList",
"default": 1,
"values": [
"SCF",
"DFT",
"MP2",
"CCSD",
"CCS",
"CC2"
]
},
"Basis": {
"type": "stringList",
"default": 4,
"values": [
"STO-3G",
"3-21 G",
"6-31 G(d)",
"6-31 G(d,p)",
"cc-pVDZ",
"cc-pVTZ",
"aug-cc-pVDZ",
"aug-cc-pVTZ"
]
},
"Filename Base": {
"type": "string",
"default": "job"
},
"Functional": {
"type": "stringList",
"default": 0,
"values": [
"B3LYP",
"CAMB3LYP",
"BP86",
"KT3",
"PBE"
]
}
}
}
122 changes: 60 additions & 62 deletions src/avogenerators/gamessuk/options.json
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Original file line number Diff line number Diff line change
@@ -1,64 +1,62 @@
{
"userOptions": {
"Title": {
"type": "string",
"default": ""
},
"Calculation Type": {
"type": "stringList",
"default": 1,
"values": [
"Single Point",
"Equilibrium Geometry",
"Frequencies",
"Transition State"
]
},
"Theory": {
"type": "stringList",
"default": 2,
"values": [
"RHF",
"MP2",
"B3LYP",
"BLYP",
"SVWN",
"B97",
"HCTH",
"FT97"
]
},
"Basis": {
"type": "stringList",
"default": 2,
"values": [
"STO-3G",
"3-21G",
"6-31G",
"6-31G(d)",
"cc-pVDZ",
"cc-pVTZ"
]
},
"Filename Base": {
"type": "string",
"default": "job"
},
"Charge": {
"type": "integer",
"default": 0,
"minimum": -9,
"maximum": 9
},
"Multiplicity": {
"type": "integer",
"default": 1,
"minimum": 1,
"maximum": 6
},
"Direct SCF Mode": {
"type": "boolean",
"default": false
}
"Title": {
"type": "string",
"default": ""
},
"Calculation Type": {
"type": "stringList",
"default": 1,
"values": [
"Single Point",
"Equilibrium Geometry",
"Frequencies",
"Transition State"
]
},
"Theory": {
"type": "stringList",
"default": 2,
"values": [
"RHF",
"MP2",
"B3LYP",
"BLYP",
"SVWN",
"B97",
"HCTH",
"FT97"
]
},
"Basis": {
"type": "stringList",
"default": 2,
"values": [
"STO-3G",
"3-21G",
"6-31G",
"6-31G(d)",
"cc-pVDZ",
"cc-pVTZ"
]
},
"Filename Base": {
"type": "string",
"default": "job"
},
"Charge": {
"type": "integer",
"default": 0,
"minimum": -9,
"maximum": 9
},
"Multiplicity": {
"type": "integer",
"default": 1,
"minimum": 1,
"maximum": 6
},
"Direct SCF Mode": {
"type": "boolean",
"default": false
}
}
}
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