gedent 0.2.0

A command-line interface to generate computational chemistry inputs
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# gedent software database
# Defines known software, methods, and compatibility rules.
# Add your own entries - they are picked up automatically.

[software.orca]
extension = "inp"
solvation_models = ["cpcm", "smd", "alpb", "cosmo"]

[software.gaussian]
extension = "gjf"
solvation_models = ["smd", "pcm", "cpcm"]

[software.xtb]
extension = "inp"
solvation_models = ["alpb", "gbsa"]

# Composite methods carry their own basis set and dispersion correction.
# If these are present in your config, they will be ignored by the template.
[methods."pbeh-3c"]
has_own_basis = true
has_own_dispersion = true

[methods."r2scan-3c"]
has_own_basis = true
has_own_dispersion = true

[methods."hf-3c"]
has_own_basis = true
has_own_dispersion = true

[methods."b97-3c"]
has_own_basis = true
has_own_dispersion = true

[methods.xtb]
has_own_basis = true
has_own_dispersion = true

# Compatibility rules.
# Each rule matches on method and/or software and enforces constraints.
# Supported actions:
#   require_solvation_model = "model"  — solvation_model must equal this value when solvation is active
[[compat]]
method = "xtb"
software = "orca"
require_solvation_model = "alpb"
message = "XTB in ORCA requires ALPB solvation; set solvation_model = \"alpb\" in your config"