From e561967c6a01e97bbf62e2eebd79143f170ae998 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sat, 16 Nov 2024 16:48:05 +0200 Subject: [PATCH] Include Dyall's basis sets from Zenodo --- basis_set_exchange/data/METADATA.json | 2304 + .../data/dyall-aae2z.1.table.json | 98 + .../data/dyall-aae2z.metadata.json | 14 + .../data/dyall-aae3z.1.table.json | 98 + .../data/dyall-aae3z.metadata.json | 14 + .../data/dyall-aae4z.1.table.json | 98 + .../data/dyall-aae4z.metadata.json | 14 + .../data/dyall-acv2z.1.table.json | 98 + .../data/dyall-acv2z.metadata.json | 14 + .../data/dyall-acv3z.1.table.json | 98 + .../data/dyall-acv3z.metadata.json | 14 + .../data/dyall-acv4z.1.table.json | 98 + .../data/dyall-acv4z.metadata.json | 14 + .../data/dyall-ae2z.1.table.json | 128 + .../data/dyall-ae2z.metadata.json | 14 + .../data/dyall-ae3z.1.table.json | 128 + .../data/dyall-ae3z.metadata.json | 14 + .../data/dyall-ae4z.1.table.json | 128 + .../data/dyall-ae4z.metadata.json | 14 + .../data/dyall-av2z.1.table.json | 98 + .../data/dyall-av2z.metadata.json | 14 + .../data/dyall-av3z.1.table.json | 98 + .../data/dyall-av3z.metadata.json | 14 + .../data/dyall-av4z.1.table.json | 98 + .../data/dyall-av4z.metadata.json | 14 + .../data/dyall-cv2z.1.table.json | 128 + .../data/dyall-cv2z.metadata.json | 14 + .../data/dyall-cv3z.1.table.json | 128 + .../data/dyall-cv3z.metadata.json | 14 + .../data/dyall-cv4z.1.table.json | 128 + .../data/dyall-cv4z.metadata.json | 14 + .../data/dyall-v2z.1.table.json | 128 + .../data/dyall-v2z.metadata.json | 14 + .../data/dyall-v3z.1.table.json | 128 + .../data/dyall-v3z.metadata.json | 14 + .../data/dyall-v4z.1.table.json | 128 + .../data/dyall-v4z.metadata.json | 14 + .../data/dyall/dyall-aae2z.1.element.json | 450 + .../data/dyall/dyall-aae2z.1.json | 68471 ++++++ .../data/dyall/dyall-aae3z.1.element.json | 450 + .../data/dyall/dyall-aae3z.1.json | 95141 ++++++++ .../data/dyall/dyall-aae4z.1.element.json | 450 + .../data/dyall/dyall-aae4z.1.json | 125696 ++++++++++ .../data/dyall/dyall-acv2z.1.element.json | 450 + .../data/dyall/dyall-acv2z.1.json | 67916 ++++++ .../data/dyall/dyall-acv3z.1.element.json | 450 + .../data/dyall/dyall-acv3z.1.json | 92516 ++++++++ .../data/dyall/dyall-acv4z.1.element.json | 450 + .../data/dyall/dyall-acv4z.1.json | 118091 ++++++++++ .../data/dyall/dyall-ae2z.1.element.json | 600 + .../data/dyall/dyall-ae2z.1.json | 97736 ++++++++ .../data/dyall/dyall-ae3z.1.element.json | 600 + .../data/dyall/dyall-ae3z.1.json | 133766 +++++++++++ .../data/dyall/dyall-ae4z.1.element.json | 600 + .../data/dyall/dyall-ae4z.1.json | 176081 +++++++++++++++ .../data/dyall/dyall-av2z.1.element.json | 450 + .../data/dyall/dyall-av2z.1.json | 66686 ++++++ .../data/dyall/dyall-av3z.1.element.json | 450 + .../data/dyall/dyall-av3z.1.json | 89291 ++++++++ .../data/dyall/dyall-av4z.1.element.json | 450 + .../data/dyall/dyall-av4z.1.json | 112061 +++++++++ .../data/dyall/dyall-cv2z.1.element.json | 600 + .../data/dyall/dyall-cv2z.1.json | 96941 ++++++++ .../data/dyall/dyall-cv3z.1.element.json | 600 + .../data/dyall/dyall-cv3z.1.json | 129971 +++++++++++ .../data/dyall/dyall-cv4z.1.element.json | 600 + .../data/dyall/dyall-cv4z.1.json | 165071 ++++++++++++++ .../data/dyall/dyall-v2z.1.element.json | 600 + .../data/dyall/dyall-v2z.1.json | 95651 ++++++++ .../data/dyall/dyall-v3z.1.element.json | 600 + .../data/dyall/dyall-v3z.1.json | 126656 +++++++++++ .../data/dyall/dyall-v4z.1.element.json | 600 + .../data/dyall/dyall-v4z.1.json | 158471 +++++++++++++ .../tests/sources/dyall-aae2z.1.gbs.bz2 | Bin 0 -> 23947 bytes .../tests/sources/dyall-aae3z.1.gbs.bz2 | Bin 0 -> 33418 bytes .../tests/sources/dyall-aae4z.1.gbs.bz2 | Bin 0 -> 44033 bytes .../tests/sources/dyall-acv2z.1.gbs.bz2 | Bin 0 -> 23790 bytes .../tests/sources/dyall-acv3z.1.gbs.bz2 | Bin 0 -> 32452 bytes .../tests/sources/dyall-acv4z.1.gbs.bz2 | Bin 0 -> 41029 bytes .../tests/sources/dyall-ae2z.1.gbs.bz2 | Bin 0 -> 33877 bytes .../tests/sources/dyall-ae3z.1.gbs.bz2 | Bin 0 -> 46185 bytes .../tests/sources/dyall-ae4z.1.gbs.bz2 | Bin 0 -> 61188 bytes .../tests/sources/dyall-av2z.1.gbs.bz2 | Bin 0 -> 23368 bytes .../tests/sources/dyall-av3z.1.gbs.bz2 | Bin 0 -> 31261 bytes .../tests/sources/dyall-av4z.1.gbs.bz2 | Bin 0 -> 39273 bytes .../tests/sources/dyall-cv2z.1.gbs.bz2 | Bin 0 -> 33681 bytes .../tests/sources/dyall-cv3z.1.gbs.bz2 | Bin 0 -> 45180 bytes .../tests/sources/dyall-cv4z.1.gbs.bz2 | Bin 0 -> 57343 bytes .../tests/sources/dyall-v2z.1.gbs.bz2 | Bin 0 -> 33245 bytes .../tests/sources/dyall-v3z.1.gbs.bz2 | Bin 0 -> 43820 bytes .../tests/sources/dyall-v4z.1.gbs.bz2 | Bin 0 -> 54879 bytes 91 files changed, 2030253 insertions(+) create mode 100644 basis_set_exchange/data/dyall-aae2z.1.table.json create mode 100644 basis_set_exchange/data/dyall-aae2z.metadata.json create mode 100644 basis_set_exchange/data/dyall-aae3z.1.table.json create mode 100644 basis_set_exchange/data/dyall-aae3z.metadata.json create mode 100644 basis_set_exchange/data/dyall-aae4z.1.table.json create mode 100644 basis_set_exchange/data/dyall-aae4z.metadata.json create mode 100644 basis_set_exchange/data/dyall-acv2z.1.table.json create mode 100644 basis_set_exchange/data/dyall-acv2z.metadata.json create mode 100644 basis_set_exchange/data/dyall-acv3z.1.table.json create mode 100644 basis_set_exchange/data/dyall-acv3z.metadata.json create mode 100644 basis_set_exchange/data/dyall-acv4z.1.table.json create mode 100644 basis_set_exchange/data/dyall-acv4z.metadata.json create mode 100644 basis_set_exchange/data/dyall-ae2z.1.table.json create mode 100644 basis_set_exchange/data/dyall-ae2z.metadata.json create mode 100644 basis_set_exchange/data/dyall-ae3z.1.table.json create mode 100644 basis_set_exchange/data/dyall-ae3z.metadata.json create mode 100644 basis_set_exchange/data/dyall-ae4z.1.table.json create mode 100644 basis_set_exchange/data/dyall-ae4z.metadata.json create mode 100644 basis_set_exchange/data/dyall-av2z.1.table.json create mode 100644 basis_set_exchange/data/dyall-av2z.metadata.json create mode 100644 basis_set_exchange/data/dyall-av3z.1.table.json create mode 100644 basis_set_exchange/data/dyall-av3z.metadata.json create mode 100644 basis_set_exchange/data/dyall-av4z.1.table.json create mode 100644 basis_set_exchange/data/dyall-av4z.metadata.json create mode 100644 basis_set_exchange/data/dyall-cv2z.1.table.json create mode 100644 basis_set_exchange/data/dyall-cv2z.metadata.json create mode 100644 basis_set_exchange/data/dyall-cv3z.1.table.json create mode 100644 basis_set_exchange/data/dyall-cv3z.metadata.json create mode 100644 basis_set_exchange/data/dyall-cv4z.1.table.json create mode 100644 basis_set_exchange/data/dyall-cv4z.metadata.json create mode 100644 basis_set_exchange/data/dyall-v2z.1.table.json create mode 100644 basis_set_exchange/data/dyall-v2z.metadata.json create mode 100644 basis_set_exchange/data/dyall-v3z.1.table.json create mode 100644 basis_set_exchange/data/dyall-v3z.metadata.json create mode 100644 basis_set_exchange/data/dyall-v4z.1.table.json create mode 100644 basis_set_exchange/data/dyall-v4z.metadata.json create mode 100644 basis_set_exchange/data/dyall/dyall-aae2z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-aae2z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-aae3z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-aae3z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-aae4z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-aae4z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-acv2z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-acv2z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-acv3z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-acv3z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-acv4z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-acv4z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-ae2z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-ae2z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-ae3z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-ae3z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-ae4z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-ae4z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-av2z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-av2z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-av3z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-av3z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-av4z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-av4z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-cv2z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-cv2z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-cv3z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-cv3z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-cv4z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-cv4z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-v2z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-v2z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-v3z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-v3z.1.json create mode 100644 basis_set_exchange/data/dyall/dyall-v4z.1.element.json create mode 100644 basis_set_exchange/data/dyall/dyall-v4z.1.json create mode 100644 basis_set_exchange/tests/sources/dyall-aae2z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-aae3z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-aae4z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-acv2z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-acv3z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-acv4z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-ae2z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-ae3z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-ae4z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-av2z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-av3z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-av4z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-cv2z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-cv3z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-cv4z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-v2z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-v3z.1.gbs.bz2 create mode 100644 basis_set_exchange/tests/sources/dyall-v4z.1.gbs.bz2 diff --git a/basis_set_exchange/data/METADATA.json b/basis_set_exchange/data/METADATA.json index 2874068d..8d77f78c 100644 --- a/basis_set_exchange/data/METADATA.json +++ b/basis_set_exchange/data/METADATA.json @@ -28087,6 +28087,2310 @@ } } }, + "dyall-aae2z": { + "display_name": "dyall-aae2z", + "other_names": [], + "description": "Dyall's augmented all-electron 2-zeta primitive basis set", + "latest_version": "1", + "tags": [], + "basename": "dyall-aae2z", + "relpath": "", + "family": "dyall", + "role": "orbital", + "function_types": [ + "gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "dyall-aae2z.1.table.json", + "revdesc": "Data from https://zenodo.org/records/7574629", + "revdate": "2024-11-16", + "elements": [ + "1", + "2", + "3", + "4", + 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"gto", + "gto_spherical" + ], + "auxiliaries": {}, + "versions": { + "1": { + "file_relpath": "dyall-aae3z.1.table.json", + "revdesc": "Data from https://zenodo.org/records/7574629", + "revdate": "2024-11-16", + "elements": [ + "1", + "2", + "3", + "4", + "5", + "6", + "7", + "8", + "9", + "10", + "11", + "12", + "13", + "14", + "15", + "16", + "17", + "18", + "19", + "20", + "21", + "22", + "23", + "24", + "25", + "26", + "27", + "28", + "29", + "30", + "31", + "32", + "33", + "34", + "35", + "36", + "37", + "38", + "39", + "40", + "41", + "42", + "43", + "44", + "45", + "46", + "47", + "48", + "49", + "50", + "51", + "52", + "53", + "54", + "55", + "56", + "72", + "73", + "74", + "75", + "76", + "77", + "78", + "79", + "80", + "81", + "82", + "83", + "84", + "85", + "86", + "87", + "88", + "104", + "105", + "106", + "107", + "108", + "109", + "110", + "111", + "112", + "113", + "114", + "115", + "116", + "117", + "118" + ] + } + } + }, + "dyall-aae4z": { + "display_name": 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