Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Fixes issues in Molpro reader and adds sigma basis sets #278

Merged
merged 7 commits into from
Aug 3, 2023
Merged

Fixes issues in Molpro reader and adds sigma basis sets #278

Show file tree
Hide file tree
Changes from 5 commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
4abbef3
Fix bug in Molpro reader
susilehtola Jul 2, 2023
1439aff
Handle Fortran format floating point numbers in Molpro reader
susilehtola Jul 2, 2023
d321223
Molpro input does not appear to require commas
susilehtola Jul 2, 2023
4283ca6
Default to spherical GTOs
susilehtola Jul 2, 2023
7417014
Add sigmaNZ basis sets
susilehtola Jul 2, 2023
57e7380
Lowercase authoritative source file names
bennybp Aug 1, 2023
0ded618
Lowercase family name sigmaNZ
bennybp Aug 1, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
212 changes: 211 additions & 1 deletion basis_set_exchange/data/METADATA.json
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -7421,6 +7421,111 @@
}
}
},
"asigmadz": {
"display_name": "asigmaDZ",
"other_names": [],
"description": "{} basis",
"latest_version": "1",
"tags": [],
"basename": "asigmaDZ",
"relpath": "",
"family": "sigmaNZ",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "asigmaDZ.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2023-07-02",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10"
]
}
}
},
"asigmaqz": {
"display_name": "asigmaQZ",
"other_names": [],
"description": "{} basis",
"latest_version": "1",
"tags": [],
"basename": "asigmaQZ",
"relpath": "",
"family": "sigmaNZ",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "asigmaQZ.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2023-07-02",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10"
]
}
}
},
"asigmatz": {
"display_name": "asigmaTZ",
"other_names": [],
"description": "{} basis",
"latest_version": "1",
"tags": [],
"basename": "asigmaTZ",
"relpath": "",
"family": "sigmaNZ",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "asigmaTZ.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2023-07-02",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10"
]
}
}
},
"atzp-zora": {
"display_name": "ATZP-ZORA",
"other_names": [],
Expand Down Expand Up @@ -40951,6 +41056,41 @@
}
}
},
"sigmadz": {
"display_name": "sigmaDZ",
"other_names": [],
"description": "{} basis",
"latest_version": "1",
"tags": [],
"basename": "sigmaDZ",
"relpath": "",
"family": "sigmaNZ",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "sigmaDZ.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2023-07-02",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10"
]
}
}
},
"sigmadzhf": {
"display_name": "sigmaDZHF",
"other_names": [],
Expand Down Expand Up @@ -40984,6 +41124,41 @@
}
}
},
"sigmaqz": {
"display_name": "sigmaQZ",
"other_names": [],
"description": "{} basis",
"latest_version": "1",
"tags": [],
"basename": "sigmaQZ",
"relpath": "",
"family": "sigmaNZ",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "sigmaQZ.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2023-07-02",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10"
]
}
}
},
"sigmaszhf": {
"display_name": "sigmaSZHF",
"other_names": [],
Expand Down Expand Up @@ -41017,6 +41192,41 @@
}
}
},
"sigmatz": {
"display_name": "sigmaTZ",
"other_names": [],
"description": "{} basis",
"latest_version": "1",
"tags": [],
"basename": "sigmaTZ",
"relpath": "",
"family": "sigmaNZ",
"role": "orbital",
"function_types": [
"gto",
"gto_spherical"
],
"auxiliaries": {},
"versions": {
"1": {
"file_relpath": "sigmaTZ.1.table.json",
"revdesc": "Data from supporting information",
"revdate": "2023-07-02",
"elements": [
"1",
"2",
"3",
"4",
"5",
"6",
"7",
"8",
"9",
"10"
]
}
}
},
"sigmatzhf": {
"display_name": "sigmaTZHF",
"other_names": [],
Expand Down Expand Up @@ -45412,4 +45622,4 @@
}
}
}
}
}
15 changes: 15 additions & 0 deletions basis_set_exchange/data/REFERENCES.json
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3070,6 +3070,21 @@
"year": "2006",
"doi": "10.1063/1.2148945"
},
"lopez2023a": {
"_entry_type": "article",
"authors": [
"López, Ignacio Ema",
"Moreno, Guillermo Ramírez",
"Fernández, Rafael López",
"de la Vega, José Manuel García"
],
"title": "Serially improved GTOs for molecular applications (SIGMA): Basis sets from H to Ne",
"journal": "J. Chem. Phys.",
"volume": "158",
"pages": "244112",
"year": "2023",
"doi": "10.1063/5.0150615"
},
"lu2016a": {
"_entry_type": "article",
"authors": [
Expand Down
20 changes: 20 additions & 0 deletions basis_set_exchange/data/asigmaDZ.1.table.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2023-07-02",
"elements": {
"1": "sigmaNZ/asigmaDZ.1.element.json",
"2": "sigmaNZ/asigmaDZ.1.element.json",
"3": "sigmaNZ/asigmaDZ.1.element.json",
"4": "sigmaNZ/asigmaDZ.1.element.json",
"5": "sigmaNZ/asigmaDZ.1.element.json",
"6": "sigmaNZ/asigmaDZ.1.element.json",
"7": "sigmaNZ/asigmaDZ.1.element.json",
"8": "sigmaNZ/asigmaDZ.1.element.json",
"9": "sigmaNZ/asigmaDZ.1.element.json",
"10": "sigmaNZ/asigmaDZ.1.element.json"
}
}
14 changes: 14 additions & 0 deletions basis_set_exchange/data/asigmaDZ.metadata.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
{
"molssi_bse_schema": {
"schema_type": "metadata",
"schema_version": "0.1"
},
"names": [
"asigmaDZ"
],
"tags": [],
"family": "sigmaNZ",
"description": "{} basis",
"role": "orbital",
"auxiliaries": {}
}
20 changes: 20 additions & 0 deletions basis_set_exchange/data/asigmaQZ.1.table.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2023-07-02",
"elements": {
"1": "sigmaNZ/asigmaQZ.1.element.json",
"2": "sigmaNZ/asigmaQZ.1.element.json",
"3": "sigmaNZ/asigmaQZ.1.element.json",
"4": "sigmaNZ/asigmaQZ.1.element.json",
"5": "sigmaNZ/asigmaQZ.1.element.json",
"6": "sigmaNZ/asigmaQZ.1.element.json",
"7": "sigmaNZ/asigmaQZ.1.element.json",
"8": "sigmaNZ/asigmaQZ.1.element.json",
"9": "sigmaNZ/asigmaQZ.1.element.json",
"10": "sigmaNZ/asigmaQZ.1.element.json"
}
}
14 changes: 14 additions & 0 deletions basis_set_exchange/data/asigmaQZ.metadata.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
{
"molssi_bse_schema": {
"schema_type": "metadata",
"schema_version": "0.1"
},
"names": [
"asigmaQZ"
],
"tags": [],
"family": "sigmaNZ",
"description": "{} basis",
"role": "orbital",
"auxiliaries": {}
}
20 changes: 20 additions & 0 deletions basis_set_exchange/data/asigmaTZ.1.table.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
{
"molssi_bse_schema": {
"schema_type": "table",
"schema_version": "0.1"
},
"revision_description": "Data from supporting information",
"revision_date": "2023-07-02",
"elements": {
"1": "sigmaNZ/asigmaTZ.1.element.json",
"2": "sigmaNZ/asigmaTZ.1.element.json",
"3": "sigmaNZ/asigmaTZ.1.element.json",
"4": "sigmaNZ/asigmaTZ.1.element.json",
"5": "sigmaNZ/asigmaTZ.1.element.json",
"6": "sigmaNZ/asigmaTZ.1.element.json",
"7": "sigmaNZ/asigmaTZ.1.element.json",
"8": "sigmaNZ/asigmaTZ.1.element.json",
"9": "sigmaNZ/asigmaTZ.1.element.json",
"10": "sigmaNZ/asigmaTZ.1.element.json"
}
}
14 changes: 14 additions & 0 deletions basis_set_exchange/data/asigmaTZ.metadata.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
{
"molssi_bse_schema": {
"schema_type": "metadata",
"schema_version": "0.1"
},
"names": [
"asigmaTZ"
],
"tags": [],
"family": "sigmaNZ",
"description": "{} basis",
"role": "orbital",
"auxiliaries": {}
}
Loading
Loading