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Lehtola", + "revdate": "2023-11-10", "elements": [ "1", "2", @@ -23377,88 +23256,7 @@ "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", - "57", - "58", - "59", - "60", - "61", - "62", - "63", - "64", - "65", - "66", - "67", - "68", - "69", - "70", - "71", - "72", - "73", - "74", - "75", - "76", - "77", - "78", - "79", - "80", - "81", - "82", - "83", - "84", - "85", - "86", - "90", - "91", - "92", - "93", - "94", - "95", - "96", - "97", - "98", - "99", - "100", - "101", - "102", - "103" + "26" ] } } diff --git a/basis_set_exchange/data/ahlrichs/def2-mtzvp-rij.1.element.json b/basis_set_exchange/data/ahlrichs/def2-mtzvp-rij.1.element.json deleted file mode 100644 index aa3995a57..000000000 --- a/basis_set_exchange/data/ahlrichs/def2-mtzvp-rij.1.element.json +++ /dev/null @@ -1,510 +0,0 @@ -{ - 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"78": "ahlrichs/def2-mtzvp-rij.1.element.json", - "79": "ahlrichs/def2-mtzvp-rij.1.element.json", - "80": "ahlrichs/def2-mtzvp-rij.1.element.json", - "81": "ahlrichs/def2-mtzvp-rij.1.element.json", - "82": "ahlrichs/def2-mtzvp-rij.1.element.json", - "83": "ahlrichs/def2-mtzvp-rij.1.element.json", - "84": "ahlrichs/def2-mtzvp-rij.1.element.json", - "85": "ahlrichs/def2-mtzvp-rij.1.element.json", - "86": "ahlrichs/def2-mtzvp-rij.1.element.json", - "90": "ahlrichs/def2-mtzvp-rij.1.element.json", - "91": "ahlrichs/def2-mtzvp-rij.1.element.json", - "92": "ahlrichs/def2-mtzvp-rij.1.element.json", - "93": "ahlrichs/def2-mtzvp-rij.1.element.json", - "94": "ahlrichs/def2-mtzvp-rij.1.element.json", - "95": "ahlrichs/def2-mtzvp-rij.1.element.json", - "96": "ahlrichs/def2-mtzvp-rij.1.element.json", - "97": "ahlrichs/def2-mtzvp-rij.1.element.json", - "98": "ahlrichs/def2-mtzvp-rij.1.element.json", - "99": "ahlrichs/def2-mtzvp-rij.1.element.json", - "100": "ahlrichs/def2-mtzvp-rij.1.element.json", - "101": "ahlrichs/def2-mtzvp-rij.1.element.json", - "102": "ahlrichs/def2-mtzvp-rij.1.element.json", - "103": "ahlrichs/def2-mtzvp-rij.1.element.json" - } -} \ No newline at end of file diff --git a/basis_set_exchange/data/def2-mtzvp-rij.metadata.json b/basis_set_exchange/data/def2-mtzvp-rij.metadata.json deleted file mode 100644 index 47886f75d..000000000 --- a/basis_set_exchange/data/def2-mtzvp-rij.metadata.json +++ /dev/null @@ -1,14 +0,0 @@ -{ - "molssi_bse_schema": { - "schema_type": "metadata", - "schema_version": "0.1" - }, - "names": [ - "def2-mTZVP-RIJ" - ], - "tags": [], - "family": "ahlrichs", - "description": "def2-mTZVP RI-J basis for B97-3c method", - "role": "jfit", - "auxiliaries": {} -} \ No newline at end of file diff --git a/basis_set_exchange/data/def2-mtzvp.metadata.json b/basis_set_exchange/data/def2-mtzvp.metadata.json index 43817eb94..b94efb3b9 100644 --- a/basis_set_exchange/data/def2-mtzvp.metadata.json +++ b/basis_set_exchange/data/def2-mtzvp.metadata.json @@ -10,5 +10,7 @@ "family": "ahlrichs", "description": "def2-mTZVP basis for B97-3c method", "role": "orbital", - "auxiliaries": {} -} \ No newline at end of file + "auxiliaries": { + "jfit": "def2-mtzvpp-rij" + } +} diff --git a/basis_set_exchange/data/def2-mtzvpp-rij.1.table.json b/basis_set_exchange/data/def2-mtzvpp-rij.1.table.json index 8b88c0bea..f6e7a2e74 100644 --- a/basis_set_exchange/data/def2-mtzvpp-rij.1.table.json +++ b/basis_set_exchange/data/def2-mtzvpp-rij.1.table.json @@ -3,8 +3,8 @@ "schema_type": "table", "schema_version": "0.1" }, - "revision_description": "Data from Sebastian Ehlert", - "revision_date": "2023-06-06", + "revision_description": "Data from S. Lehtola", + "revision_date": "2023-11-10", "elements": { "1": "ahlrichs/def2-mtzvpp-rij.1.element.json", "2": "ahlrichs/def2-mtzvpp-rij.1.element.json", @@ -24,87 +24,6 @@ "16": "ahlrichs/def2-mtzvpp-rij.1.element.json", "17": "ahlrichs/def2-mtzvpp-rij.1.element.json", "18": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "19": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "20": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "21": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "22": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "23": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "24": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "25": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "26": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "27": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "28": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "29": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "30": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "31": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "32": "ahlrichs/def2-mtzvpp-rij.1.element.json", - 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"53": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "54": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "55": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "56": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "57": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "58": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "59": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "60": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "61": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "62": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "63": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "64": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "65": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "66": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "67": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "68": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "69": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "70": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "71": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "72": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "73": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "74": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "75": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "76": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "77": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "78": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "79": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "80": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "81": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "82": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "83": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "84": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "85": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "86": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "90": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "91": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "92": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "93": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "94": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "95": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "96": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "97": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "98": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "99": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "100": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "101": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "102": "ahlrichs/def2-mtzvpp-rij.1.element.json", - "103": "ahlrichs/def2-mtzvpp-rij.1.element.json" + "26": "ahlrichs/def2-mtzvpp-rij.1.element.json" } } \ No newline at end of file diff --git a/basis_set_exchange/data/def2-mtzvpp.metadata.json b/basis_set_exchange/data/def2-mtzvpp.metadata.json index c9495e9de..2728d1d8c 100644 --- a/basis_set_exchange/data/def2-mtzvpp.metadata.json +++ b/basis_set_exchange/data/def2-mtzvpp.metadata.json @@ -10,5 +10,7 @@ "family": "ahlrichs", "description": "def2-mTZVPP basis for r2SCAN-3c method", "role": "orbital", - "auxiliaries": {} -} \ No newline at end of file + "auxiliaries": { + "jfit": "def2-mtzvpp-rij" + } +} diff --git a/basis_set_exchange/readers/turbomole.py b/basis_set_exchange/readers/turbomole.py index 1e5f1a34f..cbf75c4c9 100644 --- a/basis_set_exchange/readers/turbomole.py +++ b/basis_set_exchange/readers/turbomole.py @@ -41,7 +41,7 @@ shell_re = re.compile(r'^(\d+) +([a-zA-Z])$') ecp_info_re = re.compile(r'^ncore\s*=\s*(\d+)\s+lmax\s*=\s*(\d+)$', flags=re.IGNORECASE) ecp_pot_am_re = re.compile(r'^([a-z])(-[a-z])?$') - +exp_coef_re = re.compile(r'^(\d+\s+)?({0})\s+({0})$'.format(helpers.floating_re_str)) def _parse_electron_lines(basis_lines, bs_data): # Strip all lines beginning with $ @@ -87,15 +87,18 @@ def _parse_electron_lines(basis_lines, bs_data): func_type = lut.function_type_from_am(shell_am, 'gto', 'spherical') # Check the syntax. There might be an extra ordinal specification - exponents_and_coefficients = sh_lines[1:] - for iline, line in enumerate(exponents_and_coefficients): - entries = line.split() - if len(entries) == 3: - if int(entries[0]) != iline+1: - raise ValueError('Error: expected entry iexpn expn coeff\n') - exponents_and_coefficients[iline] = ' '.join(entries[1:]) - elif len(entries) != 2: - raise ValueError('Error: expected contractions in format (iexpn expn coeff) or (expn coeff)\n') + exponents_and_coefficients = [] + + for line in sh_lines[1:]: + # Check for (expn, coeff) or (iexpn, expn, coeff) format + m = exp_coef_re.match(line) + if m is None: + raise ValueError("Line does not match format (expn, coeff) or (iexpn, expn, coeff): " + line) + + # Trim off the optional integer exponent number + groups = m.groups() + line = "{0} {1}".format(groups[-2], groups[-1]) + exponents_and_coefficients.append(line) exponents, coefficients = helpers.parse_primitive_matrix(exponents_and_coefficients, nprim=nprim, ngen=1) diff --git a/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.12.tm.bz2 b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.12.tm.bz2 index eafa8f159..a61df2d83 100644 Binary files a/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.12.tm.bz2 and b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.12.tm.bz2 differ diff --git a/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.13.tm.bz2 b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.13.tm.bz2 index 1ae968421..587cb4eaf 100644 Binary files a/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.13.tm.bz2 and b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.13.tm.bz2 differ diff --git a/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.20.tm.bz2 b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.20.tm.bz2 index 6837f0242..9fb922ada 100644 Binary files a/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.20.tm.bz2 and b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.bad.20.tm.bz2 differ diff --git a/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.good.2.tm.bz2 b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.good.2.tm.bz2 new file mode 100644 index 000000000..8c3b2d04b Binary files /dev/null and b/basis_set_exchange/tests/reader_test_data/turbomole/6-31g.good.2.tm.bz2 differ diff --git a/basis_set_exchange/tests/sources/def2-mtzvp-rij.1.tm.bz2 b/basis_set_exchange/tests/sources/def2-mtzvp-rij.1.tm.bz2 deleted file mode 100644 index 5c69da2ae..000000000 Binary files a/basis_set_exchange/tests/sources/def2-mtzvp-rij.1.tm.bz2 and /dev/null differ diff --git a/basis_set_exchange/tests/sources/def2-mtzvpp-rij.1.tm.bz2 b/basis_set_exchange/tests/sources/def2-mtzvpp-rij.1.tm.bz2 index eaf91e20a..98cd12a6f 100644 Binary files a/basis_set_exchange/tests/sources/def2-mtzvpp-rij.1.tm.bz2 and b/basis_set_exchange/tests/sources/def2-mtzvpp-rij.1.tm.bz2 differ