From 4abbef3d2a0468c8e119aa66e20eb70303c9860b Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 2 Jul 2023 17:27:00 +0300 Subject: [PATCH 1/7] Fix bug in Molpro reader --- basis_set_exchange/readers/molpro.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/basis_set_exchange/readers/molpro.py b/basis_set_exchange/readers/molpro.py index c678abb5..84f9386b 100644 --- a/basis_set_exchange/readers/molpro.py +++ b/basis_set_exchange/readers/molpro.py @@ -36,7 +36,7 @@ import re import regex -from .. import lut +from .. import lut, manip from . import helpers # Basis entry start: 'basis={' allowing whitespace @@ -84,7 +84,7 @@ def _read_shell(basis_lines, bs_data, iline): # Create entry element_Z = lut.element_Z_from_sym(element_sym, as_str=True) if element_Z not in bs_data: - element_data = helpers.create_element_data(bs_data, element_Z, 'electron_shells') + element_data = manip.create_element_data(bs_data, element_Z, 'electron_shells') else: element_data = bs_data[element_Z] From 1439aff4d66855d9d9f4088276ab982595499d56 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 2 Jul 2023 17:27:28 +0300 Subject: [PATCH 2/7] Handle Fortran format floating point numbers in Molpro reader --- basis_set_exchange/readers/molpro.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/basis_set_exchange/readers/molpro.py b/basis_set_exchange/readers/molpro.py index 84f9386b..0930c20b 100644 --- a/basis_set_exchange/readers/molpro.py +++ b/basis_set_exchange/readers/molpro.py @@ -75,7 +75,7 @@ def _read_shell(basis_lines, bs_data, iline): assert (len(shell['sym']) == 1) element_sym = shell['sym'][0] # Exponents - exponents = shell['exp'] + exponents = [expn.replace('D','E') for expn in shell['exp']] # Number of primitives nprim = len(exponents) @@ -101,7 +101,7 @@ def _read_shell(basis_lines, bs_data, iline): start = contr['start'][0] end = contr['end'][0] # Contraction coefficients - cc = contr['coeff'] + cc = [coeff.replace('D','E') for coeff in contr['coeff']] # Check number of primitives in contraction ncontr = end - start + 1 @@ -166,9 +166,9 @@ def _read_ecp(basis_lines, bs_data, iline): element_data['ecp_electrons'] = ncore for il in range(len(ecp_blocks)): ecp_l = lmax if il == 0 else il - 1 - r_exp = [entry[0] for entry in ecp_blocks[il]] - g_exp = [entry[1] for entry in ecp_blocks[il]] - coeff = [entry[2] for entry in ecp_blocks[il]] + r_exp = [entry[0].replace('D','E') for entry in ecp_blocks[il]] + g_exp = [entry[1].replace('D','E') for entry in ecp_blocks[il]] + coeff = [entry[2].replace('D','E') for entry in ecp_blocks[il]] ecp_pot = { 'angular_momentum': [ecp_l], 'ecp_type': 'scalar_ecp', From d321223ed3bd43d682b22b972f8580163dd2b512 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 2 Jul 2023 17:27:56 +0300 Subject: [PATCH 3/7] Molpro input does not appear to require commas --- basis_set_exchange/readers/molpro.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/basis_set_exchange/readers/molpro.py b/basis_set_exchange/readers/molpro.py index 0930c20b..f2df92a6 100644 --- a/basis_set_exchange/readers/molpro.py +++ b/basis_set_exchange/readers/molpro.py @@ -45,10 +45,10 @@ basis_end_re = re.compile(r'^\s*?}\s*?$') # Shell entry: 'am,element,expn1,expn2,...' allowing whitespace element_shell_re = regex.compile( - r'^\s*?(?P[spdfghikSPDFGHIK])\s*?,\s*?(?P\w+)\s*?(?:,\s*(?P{})\s*)+\s*?$'.format( + r'^\s*?(?P[spdfghikSPDFGHIK])\s*?,?\s*?(?P\w+)\s*?(?:,?\s*(?P{})\s*)+\s*?$'.format( helpers.floating_re_str)) # Contraction entry: 'am,element,expn1,expn2,...' allowing whitespace -contraction_re = regex.compile(r'^\s*?c\s*?,\s*?(?P\d+).(?P\d+)\s*?(?:,\s*(?P{})\s*)+\s*?$'.format( +contraction_re = regex.compile(r'^\s*?c\s*?,?\s*?(?P\d+).(?P\d+)\s*?(?:,?\s*(?P{})\s*)+\s*?$'.format( helpers.floating_re_str)) # ECP entry: ECP, symbol, number of electrons in ECP, lmax From 4283ca69255293b6be731a290a07e4643c849c7f Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 2 Jul 2023 17:28:11 +0300 Subject: [PATCH 4/7] Default to spherical GTOs --- basis_set_exchange/readers/molpro.py | 1 + 1 file changed, 1 insertion(+) diff --git a/basis_set_exchange/readers/molpro.py b/basis_set_exchange/readers/molpro.py index f2df92a6..a3c2bd25 100644 --- a/basis_set_exchange/readers/molpro.py +++ b/basis_set_exchange/readers/molpro.py @@ -213,6 +213,7 @@ def read_molpro(basis_lines): other_data = {} # Go through input and check basis type + _func_type = 'gto_spherical' for line in basis_lines: if line.strip().lower() == 'spherical': _func_type = 'gto_spherical' From 74170141d23821cf5a07c935757a5abe4acfe6bc Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 2 Jul 2023 17:34:35 +0300 Subject: [PATCH 5/7] Add sigmaNZ basis sets --- basis_set_exchange/data/METADATA.json | 212 +- basis_set_exchange/data/REFERENCES.json | 15 + basis_set_exchange/data/asigmaDZ.1.table.json | 20 + .../data/asigmaDZ.metadata.json | 14 + basis_set_exchange/data/asigmaQZ.1.table.json | 20 + .../data/asigmaQZ.metadata.json | 14 + basis_set_exchange/data/asigmaTZ.1.table.json | 20 + .../data/asigmaTZ.metadata.json | 14 + basis_set_exchange/data/sigmaDZ.1.table.json | 20 + basis_set_exchange/data/sigmaDZ.metadata.json | 14 + .../data/sigmaNZ/asigmaDZ.1.element.json | 60 + .../data/sigmaNZ/asigmaDZ.1.json | 1752 +++++++++ .../data/sigmaNZ/asigmaQZ.1.element.json | 60 + .../data/sigmaNZ/asigmaQZ.1.json | 3160 +++++++++++++++++ .../data/sigmaNZ/asigmaTZ.1.element.json | 60 + .../data/sigmaNZ/asigmaTZ.1.json | 2396 +++++++++++++ .../data/sigmaNZ/sigmaDZ.1.element.json | 60 + .../data/sigmaNZ/sigmaDZ.1.json | 1336 +++++++ .../data/sigmaNZ/sigmaQZ.1.element.json | 60 + .../data/sigmaNZ/sigmaQZ.1.json | 2488 +++++++++++++ .../data/sigmaNZ/sigmaTZ.1.element.json | 60 + .../data/sigmaNZ/sigmaTZ.1.json | 1862 ++++++++++ basis_set_exchange/data/sigmaQZ.1.table.json | 20 + basis_set_exchange/data/sigmaQZ.metadata.json | 14 + basis_set_exchange/data/sigmaTZ.1.table.json | 20 + basis_set_exchange/data/sigmaTZ.metadata.json | 14 + .../tests/sources/asigmaDZ.1.mpro.bz2 | Bin 0 -> 7113 bytes .../tests/sources/asigmaQZ.1.mpro.bz2 | Bin 0 -> 13098 bytes .../tests/sources/asigmaTZ.1.mpro.bz2 | Bin 0 -> 9827 bytes .../tests/sources/sigmaDZ.1.mpro.bz2 | Bin 0 -> 4862 bytes basis_set_exchange/tests/sources/sigmaDZ.gbs | 664 ++++ .../tests/sources/sigmaQZ.1.mpro.bz2 | Bin 0 -> 9433 bytes .../tests/sources/sigmaTZ.1.mpro.bz2 | Bin 0 -> 6952 bytes 33 files changed, 14448 insertions(+), 1 deletion(-) create mode 100644 basis_set_exchange/data/asigmaDZ.1.table.json create mode 100644 basis_set_exchange/data/asigmaDZ.metadata.json create mode 100644 basis_set_exchange/data/asigmaQZ.1.table.json create mode 100644 basis_set_exchange/data/asigmaQZ.metadata.json create mode 100644 basis_set_exchange/data/asigmaTZ.1.table.json create mode 100644 basis_set_exchange/data/asigmaTZ.metadata.json create mode 100644 basis_set_exchange/data/sigmaDZ.1.table.json create mode 100644 basis_set_exchange/data/sigmaDZ.metadata.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaDZ.1.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaDZ.1.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaQZ.1.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaQZ.1.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaTZ.1.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/asigmaTZ.1.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaDZ.1.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaDZ.1.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaQZ.1.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaQZ.1.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaTZ.1.element.json create mode 100644 basis_set_exchange/data/sigmaNZ/sigmaTZ.1.json create mode 100644 basis_set_exchange/data/sigmaQZ.1.table.json create mode 100644 basis_set_exchange/data/sigmaQZ.metadata.json create mode 100644 basis_set_exchange/data/sigmaTZ.1.table.json create mode 100644 basis_set_exchange/data/sigmaTZ.metadata.json create mode 100644 basis_set_exchange/tests/sources/asigmaDZ.1.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/asigmaQZ.1.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/asigmaTZ.1.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/sigmaDZ.1.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/sigmaDZ.gbs create mode 100644 basis_set_exchange/tests/sources/sigmaQZ.1.mpro.bz2 create mode 100644 basis_set_exchange/tests/sources/sigmaTZ.1.mpro.bz2 diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 668fc133..6aa8928a 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -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": [], @@ -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": [], @@ -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": [], @@ -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": [], @@ -45412,4 +45622,4 @@ } } } -} +} \ No newline at end of file diff --git a/basis_set_exchange/data/REFERENCES.json b/basis_set_exchange/data/REFERENCES.json index 4a53945c..378a3e25 100644 --- a/basis_set_exchange/data/REFERENCES.json +++ b/basis_set_exchange/data/REFERENCES.json @@ -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": [ diff --git a/basis_set_exchange/data/asigmaDZ.1.table.json b/basis_set_exchange/data/asigmaDZ.1.table.json new file mode 100644 index 00000000..e8a934b1 --- /dev/null +++ b/basis_set_exchange/data/asigmaDZ.1.table.json @@ -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" + } +} \ No newline at end of file diff --git a/basis_set_exchange/data/asigmaDZ.metadata.json b/basis_set_exchange/data/asigmaDZ.metadata.json new file mode 100644 index 00000000..65fa0dfa --- /dev/null +++ b/basis_set_exchange/data/asigmaDZ.metadata.json @@ -0,0 +1,14 @@ +{ + "molssi_bse_schema": { + "schema_type": "metadata", + "schema_version": "0.1" + }, + "names": [ + "asigmaDZ" + ], + "tags": [], + "family": "sigmaNZ", + "description": "{} basis", + "role": "orbital", + "auxiliaries": {} +} \ No newline at end of file diff --git a/basis_set_exchange/data/asigmaQZ.1.table.json b/basis_set_exchange/data/asigmaQZ.1.table.json new file mode 100644 index 00000000..1641ae24 --- /dev/null +++ b/basis_set_exchange/data/asigmaQZ.1.table.json @@ -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" + } +} \ No newline at end of file diff --git a/basis_set_exchange/data/asigmaQZ.metadata.json b/basis_set_exchange/data/asigmaQZ.metadata.json new file mode 100644 index 00000000..ce1abd17 --- /dev/null +++ b/basis_set_exchange/data/asigmaQZ.metadata.json @@ -0,0 +1,14 @@ +{ + "molssi_bse_schema": { + "schema_type": "metadata", + "schema_version": "0.1" + }, + "names": [ + "asigmaQZ" + ], + "tags": [], + "family": "sigmaNZ", + "description": "{} basis", + "role": "orbital", + "auxiliaries": {} +} \ No newline at end of file diff --git a/basis_set_exchange/data/asigmaTZ.1.table.json b/basis_set_exchange/data/asigmaTZ.1.table.json new file mode 100644 index 00000000..a7d68f29 --- /dev/null +++ b/basis_set_exchange/data/asigmaTZ.1.table.json @@ -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" + } +} \ No newline at end of file diff --git a/basis_set_exchange/data/asigmaTZ.metadata.json b/basis_set_exchange/data/asigmaTZ.metadata.json new file mode 100644 index 00000000..cd693486 --- /dev/null +++ b/basis_set_exchange/data/asigmaTZ.metadata.json @@ -0,0 +1,14 @@ +{ + "molssi_bse_schema": { + "schema_type": "metadata", + "schema_version": "0.1" + }, + "names": [ + "asigmaTZ" + ], + "tags": [], + "family": "sigmaNZ", + "description": "{} basis", + "role": "orbital", + "auxiliaries": {} +} \ No newline at end of file diff --git a/basis_set_exchange/data/sigmaDZ.1.table.json b/basis_set_exchange/data/sigmaDZ.1.table.json new file mode 100644 index 00000000..e7d900ab --- /dev/null +++ b/basis_set_exchange/data/sigmaDZ.1.table.json @@ -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/sigmaDZ.1.element.json", + "2": "sigmaNZ/sigmaDZ.1.element.json", + "3": "sigmaNZ/sigmaDZ.1.element.json", + "4": "sigmaNZ/sigmaDZ.1.element.json", + "5": "sigmaNZ/sigmaDZ.1.element.json", + "6": "sigmaNZ/sigmaDZ.1.element.json", + "7": "sigmaNZ/sigmaDZ.1.element.json", + "8": "sigmaNZ/sigmaDZ.1.element.json", + "9": "sigmaNZ/sigmaDZ.1.element.json", + "10": "sigmaNZ/sigmaDZ.1.element.json" + } +} \ No newline at end of file diff --git a/basis_set_exchange/data/sigmaDZ.metadata.json b/basis_set_exchange/data/sigmaDZ.metadata.json new file mode 100644 index 00000000..06951b1d --- /dev/null +++ b/basis_set_exchange/data/sigmaDZ.metadata.json @@ -0,0 +1,14 @@ +{ + "molssi_bse_schema": { + "schema_type": "metadata", + "schema_version": "0.1" + }, + "names": [ + "sigmaDZ" + ], + "tags": [], + "family": "sigmaNZ", + "description": "{} basis", + "role": "orbital", + "auxiliaries": {} +} \ No newline at end of file diff --git a/basis_set_exchange/data/sigmaNZ/asigmaDZ.1.element.json b/basis_set_exchange/data/sigmaNZ/asigmaDZ.1.element.json new file mode 100644 index 00000000..98e4ac37 --- /dev/null +++ b/basis_set_exchange/data/sigmaNZ/asigmaDZ.1.element.json @@ -0,0 +1,60 @@ +{ + "molssi_bse_schema": { + "schema_type": "element", + "schema_version": "0.1" + }, + "name": "asigmaDZ", + "description": "{} basis", + "elements": { + "1": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "2": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "3": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "4": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "5": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "6": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "7": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "8": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "9": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + }, + "10": { + "components": [ + "sigmaNZ/asigmaDZ.1.json" + ] + } + } +} \ No newline at end of file diff --git a/basis_set_exchange/data/sigmaNZ/asigmaDZ.1.json 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| Bin .../tests/sources/{sigmaDZ.gbs => sigmadz.gbs} | 0 .../{sigmaQZ.1.mpro.bz2 => sigmaqz.1.mpro.bz2} | Bin .../{sigmaTZ.1.mpro.bz2 => sigmatz.1.mpro.bz2} | Bin 7 files changed, 0 insertions(+), 0 deletions(-) rename basis_set_exchange/tests/sources/{asigmaDZ.1.mpro.bz2 => asigmadz.1.mpro.bz2} (100%) rename basis_set_exchange/tests/sources/{asigmaQZ.1.mpro.bz2 => asigmaqz.1.mpro.bz2} (100%) rename basis_set_exchange/tests/sources/{asigmaTZ.1.mpro.bz2 => asigmatz.1.mpro.bz2} (100%) rename basis_set_exchange/tests/sources/{sigmaDZ.1.mpro.bz2 => sigmadz.1.mpro.bz2} (100%) rename basis_set_exchange/tests/sources/{sigmaDZ.gbs => sigmadz.gbs} (100%) rename basis_set_exchange/tests/sources/{sigmaQZ.1.mpro.bz2 => sigmaqz.1.mpro.bz2} (100%) rename basis_set_exchange/tests/sources/{sigmaTZ.1.mpro.bz2 => sigmatz.1.mpro.bz2} (100%) diff --git a/basis_set_exchange/tests/sources/asigmaDZ.1.mpro.bz2 b/basis_set_exchange/tests/sources/asigmadz.1.mpro.bz2 similarity index 100% rename from basis_set_exchange/tests/sources/asigmaDZ.1.mpro.bz2 rename to basis_set_exchange/tests/sources/asigmadz.1.mpro.bz2 diff --git a/basis_set_exchange/tests/sources/asigmaQZ.1.mpro.bz2 b/basis_set_exchange/tests/sources/asigmaqz.1.mpro.bz2 similarity index 100% rename from basis_set_exchange/tests/sources/asigmaQZ.1.mpro.bz2 rename to basis_set_exchange/tests/sources/asigmaqz.1.mpro.bz2 diff --git a/basis_set_exchange/tests/sources/asigmaTZ.1.mpro.bz2 b/basis_set_exchange/tests/sources/asigmatz.1.mpro.bz2 similarity index 100% rename from basis_set_exchange/tests/sources/asigmaTZ.1.mpro.bz2 rename to basis_set_exchange/tests/sources/asigmatz.1.mpro.bz2 diff --git a/basis_set_exchange/tests/sources/sigmaDZ.1.mpro.bz2 b/basis_set_exchange/tests/sources/sigmadz.1.mpro.bz2 similarity index 100% rename from basis_set_exchange/tests/sources/sigmaDZ.1.mpro.bz2 rename to basis_set_exchange/tests/sources/sigmadz.1.mpro.bz2 diff --git a/basis_set_exchange/tests/sources/sigmaDZ.gbs b/basis_set_exchange/tests/sources/sigmadz.gbs similarity index 100% rename from basis_set_exchange/tests/sources/sigmaDZ.gbs rename to basis_set_exchange/tests/sources/sigmadz.gbs diff --git a/basis_set_exchange/tests/sources/sigmaQZ.1.mpro.bz2 b/basis_set_exchange/tests/sources/sigmaqz.1.mpro.bz2 similarity index 100% rename from basis_set_exchange/tests/sources/sigmaQZ.1.mpro.bz2 rename to basis_set_exchange/tests/sources/sigmaqz.1.mpro.bz2 diff --git a/basis_set_exchange/tests/sources/sigmaTZ.1.mpro.bz2 b/basis_set_exchange/tests/sources/sigmatz.1.mpro.bz2 similarity index 100% rename from basis_set_exchange/tests/sources/sigmaTZ.1.mpro.bz2 rename to basis_set_exchange/tests/sources/sigmatz.1.mpro.bz2 From 0ded618bd862b9bee9ebb74b8efae56038f01eab Mon Sep 17 00:00:00 2001 From: Benjamin Pritchard Date: Tue, 1 Aug 2023 14:38:38 -0400 Subject: [PATCH 7/7] Lowercase family name sigmaNZ --- basis_set_exchange/data/METADATA.json | 12 ++++++------ basis_set_exchange/data/asigmaDZ.metadata.json | 4 ++-- basis_set_exchange/data/asigmaQZ.metadata.json | 4 ++-- basis_set_exchange/data/asigmaTZ.metadata.json | 4 ++-- basis_set_exchange/data/sigmaDZ.metadata.json | 4 ++-- basis_set_exchange/data/sigmaQZ.metadata.json | 4 ++-- basis_set_exchange/data/sigmaTZ.metadata.json | 4 ++-- 7 files changed, 18 insertions(+), 18 deletions(-) diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 6aa8928a..6554f49b 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -7429,7 +7429,7 @@ "tags": [], "basename": "asigmaDZ", "relpath": "", - "family": "sigmaNZ", + "family": "sigmanz", "role": "orbital", "function_types": [ "gto", @@ -7464,7 +7464,7 @@ "tags": [], "basename": "asigmaQZ", "relpath": "", - "family": "sigmaNZ", + "family": "sigmanz", "role": "orbital", "function_types": [ "gto", @@ -7499,7 +7499,7 @@ "tags": [], "basename": "asigmaTZ", "relpath": "", - "family": "sigmaNZ", + "family": "sigmanz", "role": "orbital", "function_types": [ "gto", @@ -41064,7 +41064,7 @@ "tags": [], "basename": "sigmaDZ", "relpath": "", - "family": "sigmaNZ", + "family": "sigmanz", "role": "orbital", "function_types": [ "gto", @@ -41132,7 +41132,7 @@ "tags": [], "basename": "sigmaQZ", "relpath": "", - "family": "sigmaNZ", + "family": "sigmanz", "role": "orbital", "function_types": [ "gto", @@ -41200,7 +41200,7 @@ "tags": [], "basename": "sigmaTZ", "relpath": "", - "family": "sigmaNZ", + "family": "sigmanz", "role": "orbital", "function_types": [ "gto", diff --git a/basis_set_exchange/data/asigmaDZ.metadata.json b/basis_set_exchange/data/asigmaDZ.metadata.json index 65fa0dfa..896ba8cb 100644 --- a/basis_set_exchange/data/asigmaDZ.metadata.json +++ b/basis_set_exchange/data/asigmaDZ.metadata.json @@ -7,8 +7,8 @@ "asigmaDZ" ], "tags": [], - "family": "sigmaNZ", + "family": "sigmanz", "description": "{} basis", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +} diff --git a/basis_set_exchange/data/asigmaQZ.metadata.json b/basis_set_exchange/data/asigmaQZ.metadata.json index ce1abd17..c6b2ae18 100644 --- a/basis_set_exchange/data/asigmaQZ.metadata.json +++ b/basis_set_exchange/data/asigmaQZ.metadata.json @@ -7,8 +7,8 @@ "asigmaQZ" ], "tags": [], - "family": "sigmaNZ", + "family": "sigmanz", "description": "{} basis", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +} diff --git a/basis_set_exchange/data/asigmaTZ.metadata.json b/basis_set_exchange/data/asigmaTZ.metadata.json index cd693486..509caacf 100644 --- a/basis_set_exchange/data/asigmaTZ.metadata.json +++ b/basis_set_exchange/data/asigmaTZ.metadata.json @@ -7,8 +7,8 @@ "asigmaTZ" ], "tags": [], - "family": "sigmaNZ", + "family": "sigmanz", "description": "{} basis", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +} diff --git a/basis_set_exchange/data/sigmaDZ.metadata.json b/basis_set_exchange/data/sigmaDZ.metadata.json index 06951b1d..8407b256 100644 --- a/basis_set_exchange/data/sigmaDZ.metadata.json +++ b/basis_set_exchange/data/sigmaDZ.metadata.json @@ -7,8 +7,8 @@ "sigmaDZ" ], "tags": [], - "family": "sigmaNZ", + "family": "sigmanz", "description": "{} basis", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +} diff --git a/basis_set_exchange/data/sigmaQZ.metadata.json b/basis_set_exchange/data/sigmaQZ.metadata.json index 75bd7d3c..86be36e3 100644 --- a/basis_set_exchange/data/sigmaQZ.metadata.json +++ b/basis_set_exchange/data/sigmaQZ.metadata.json @@ -7,8 +7,8 @@ "sigmaQZ" ], "tags": [], - "family": "sigmaNZ", + "family": "sigmanz", "description": "{} basis", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +} diff --git a/basis_set_exchange/data/sigmaTZ.metadata.json b/basis_set_exchange/data/sigmaTZ.metadata.json index 268a5e1f..a567e473 100644 --- a/basis_set_exchange/data/sigmaTZ.metadata.json +++ b/basis_set_exchange/data/sigmaTZ.metadata.json @@ -7,8 +7,8 @@ "sigmaTZ" ], "tags": [], - "family": "sigmaNZ", + "family": "sigmanz", "description": "{} basis", "role": "orbital", "auxiliaries": {} -} \ No newline at end of file +}