diff --git a/docs/requirements.txt b/docs/requirements.txt index cb614189..9bb3ab2c 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,3 +1,4 @@ +astroid==3.3.11 sphinx sphinx-autoapi sphinx_rtd_theme diff --git a/src/chemcache/atoms/Z_from_sym.cpp b/src/chemcache/atoms/Z_from_sym.cpp index bd988b5c..2b12a26c 100644 --- a/src/chemcache/atoms/Z_from_sym.cpp +++ b/src/chemcache/atoms/Z_from_sym.cpp @@ -286,7 +286,7 @@ MODULE_RUN(Z_from_sym) { } else if(sym == "Og") { Z = 118; } else { - throw std::out_of_range("Z not available for Symbol"); + throw std::out_of_range("Z not available for Symbol: " + sym); } auto rv = results(); diff --git a/src/chemcache/atoms/atoms_average.cpp b/src/chemcache/atoms/atoms_average.cpp index 7505a7f4..5c61c6e7 100644 --- a/src/chemcache/atoms/atoms_average.cpp +++ b/src/chemcache/atoms/atoms_average.cpp @@ -46,6 +46,7 @@ MODULE_CTOR(atoms_average) { MODULE_RUN(atoms_average) { const auto& [Z] = atom_pt::unwrap_inputs(inputs); auto rv = results(); + auto z_string = std::to_string(Z); switch(Z) { case(0): { @@ -525,7 +526,7 @@ MODULE_RUN(atoms_average) { return atom_pt::wrap_results(rv, atom); } default: { - throw std::out_of_range("Atom not available for Z"); + throw std::out_of_range("Atom not available for Z: " + z_string); } } } diff --git a/src/chemcache/atoms/atoms_isotope.cpp b/src/chemcache/atoms/atoms_isotope.cpp index 3b45d9ba..afaebf77 100644 --- a/src/chemcache/atoms/atoms_isotope.cpp +++ b/src/chemcache/atoms/atoms_isotope.cpp @@ -49,8 +49,11 @@ MODULE_RUN(atoms_isotope) { auto rv = results(); auto [Z, N] = Z_and_N; - auto message1 = "Isotopes not available for Z"; - auto message2 = "Isotope not available for Z and mass number"; + auto z_string = std::to_string(Z); + auto n_string = std::to_string(N); + auto message1 = "Isotopes not available for Z: " + z_string; + auto message2 = "Isotope not available for Z and mass number: (" + + z_string + ", " + n_string + ")"; atom_t atom; if(Z == 1) { if(N == 1) { diff --git a/src/chemcache/atoms/sym_from_Z.cpp b/src/chemcache/atoms/sym_from_Z.cpp index a02cdb85..1fd4808e 100644 --- a/src/chemcache/atoms/sym_from_Z.cpp +++ b/src/chemcache/atoms/sym_from_Z.cpp @@ -45,6 +45,7 @@ MODULE_CTOR(sym_from_Z) { MODULE_RUN(sym_from_Z) { const auto& [Z] = sym_pt::unwrap_inputs(inputs); + auto z_string = std::to_string(Z); sym_t sym; if(Z == 0) { @@ -286,7 +287,7 @@ MODULE_RUN(sym_from_Z) { } else if(Z == 118) { sym = "Og"; } else { - throw std::out_of_range("Symbol not available for Z"); + throw std::out_of_range("Symbol not available for Z: " + z_string); } auto rv = results(); diff --git a/src/chemcache/bases/bases.hpp b/src/chemcache/bases/bases.hpp index 25eca76f..cc23e2a0 100644 --- a/src/chemcache/bases/bases.hpp +++ b/src/chemcache/bases/bases.hpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp index 21a28fd5..7070739d 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. @@ -217,7 +217,8 @@ MODULE_RUN(sto_dash_3g_atom_basis) { return atomic_basis_pt::wrap_results(rv, sto_dash_3g_54()); } default: { - throw std::out_of_range("Basis Set not available for Z"); + throw std::out_of_range("Basis Set not available for Z: " + + std::to_string(Z)); } } } diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp index 5d881e9d..e04cc3f0 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp @@ -1,7 +1,7 @@ #pragma once #include /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp index 57b1d86c..b47ea6b7 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp index 087c0828..8445451e 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp index 400f5e21..153f95c2 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp index ea24f8b0..e2038a7d 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp index 25b8f069..5a81a8f5 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp index c1210e58..047a0b6b 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp index 6590d762..97a53faa 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp index a99d48f1..47ee65af 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp index 9974ca81..b0f9146d 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp index 6e9458cb..c86fedce 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp index bccdaa0e..606233e9 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp index f2881ec4..f3dc306f 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp index e9e15ce9..bee0875a 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp index f98a87e4..62a60168 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp index c47babbe..ccd57b6e 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp index 98673059..d1a36e9e 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp index 9db9693b..daf1b5a8 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp index d4da730c..b2345b23 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp index d4e5657f..55a627e8 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp index 1d726996..fe0a7667 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp index 0ca8fa77..7ecd47b1 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp index a820d0ee..800cc013 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp index 7b5b671b..15aff09a 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp index 20ce2844..79c9dcc4 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp index 3a665c5d..90176400 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp index 6b018cfc..d35a2df2 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp index 6c3eb442..dd40a667 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp index 799d7233..127a0c32 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp index 97b92d78..9cf0dc7b 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp index e462fa86..10f42dd6 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp index c0d1a639..7685a1d7 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp index 215c1288..2cf83cf0 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp index 2392fc42..52cd09ec 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp index 62c1c677..02eb87fe 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp index f8f67042..ecdcbed2 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp index 1d1df1c8..10c67736 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp index 2d84297e..dfb024db 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp index 20e9061e..4a55355f 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp index 748ae050..70eb679c 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp index 5b3965d5..5b6fc538 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp index d49e0e5b..ba64f7af 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp index 57dc8d4d..5fc81eea 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp index be19fd28..fe2853fd 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_49.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_49.cpp index e2861f8b..c6a04c09 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_49.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_49.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_5.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_5.cpp index ef67c697..2b0a5b9d 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_5.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_5.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_50.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_50.cpp index 7ef4cbd5..ac6ce7e9 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_50.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_50.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_51.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_51.cpp index 1285f067..26edf64a 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_51.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_51.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_52.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_52.cpp index 8be485d8..f0cf8493 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_52.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_52.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_53.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_53.cpp index 6debb01a..35f4f500 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_53.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_53.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_54.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_54.cpp index 8607bed2..f13d6713 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_54.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_54.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_6.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_6.cpp index bf1cbc03..05da1a2e 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_6.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_6.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_7.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_7.cpp index bbeaa1bc..93afb1b7 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_7.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_7.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_8.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_8.cpp index 1aa3733e..1e66ca64 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_8.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_8.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_9.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_9.cpp index 4a25bcde..b4395e24 100644 --- a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_9.cpp +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_9.cpp @@ -1,5 +1,5 @@ /* - * Copyright 2022 NWChemEx-Project + * Copyright 2025 NWChemEx-Project * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. diff --git a/tests/cxx/unit_tests/atoms/Z_from_sym.cpp b/tests/cxx/unit_tests/atoms/Z_from_sym.cpp index 3791cadf..222ad101 100644 --- a/tests/cxx/unit_tests/atoms/Z_from_sym.cpp +++ b/tests/cxx/unit_tests/atoms/Z_from_sym.cpp @@ -38,8 +38,9 @@ TEST_CASE("Z from Symbol") { } SECTION("Out of Range") { - REQUIRE_THROWS_MATCHES(z_mod.run_as("Not a symbol"), - std::out_of_range, - Message("Z not available for Symbol")); + std::string not_symbol = "Not a symbol"; + REQUIRE_THROWS_MATCHES( + z_mod.run_as(not_symbol), std::out_of_range, + Message("Z not available for Symbol: " + not_symbol)); } } diff --git a/tests/cxx/unit_tests/atoms/atoms_average.cpp b/tests/cxx/unit_tests/atoms/atoms_average.cpp index 03bde927..fc3f8807 100644 --- a/tests/cxx/unit_tests/atoms/atoms_average.cpp +++ b/tests/cxx/unit_tests/atoms/atoms_average.cpp @@ -46,8 +46,10 @@ TEST_CASE("Atom") { } SECTION("Out of Range") { - Z = 1000; - REQUIRE_THROWS_MATCHES(atom_mod.run_as(Z), std::out_of_range, - Message("Atom not available for Z")); + Z = 1000; + auto z_string = std::to_string(Z); + REQUIRE_THROWS_MATCHES( + atom_mod.run_as(Z), std::out_of_range, + Message("Atom not available for Z: " + z_string)); } } diff --git a/tests/cxx/unit_tests/atoms/atoms_isotope.cpp b/tests/cxx/unit_tests/atoms/atoms_isotope.cpp index ff070aa3..40b34c5b 100644 --- a/tests/cxx/unit_tests/atoms/atoms_isotope.cpp +++ b/tests/cxx/unit_tests/atoms/atoms_isotope.cpp @@ -48,15 +48,20 @@ TEST_CASE("Atom Isotope") { SECTION("Out of Range") { SECTION("Z Out of Range") { input_t in{1000, 1}; - REQUIRE_THROWS_MATCHES(atom_mod.run_as(in), - std::out_of_range, - Message("Isotopes not available for Z")); + auto z_string = std::to_string(in.first); + + REQUIRE_THROWS_MATCHES( + atom_mod.run_as(in), std::out_of_range, + Message("Isotopes not available for Z: " + z_string)); } SECTION("N Out of Range") { input_t in{1, 10000}; + auto z_string = std::to_string(in.first); + auto n_string = std::to_string(in.second); REQUIRE_THROWS_MATCHES( atom_mod.run_as(in), std::out_of_range, - Message("Isotope not available for Z and mass number")); + Message("Isotope not available for Z and mass number: (" + + z_string + ", " + n_string + ")")); } } } diff --git a/tests/cxx/unit_tests/atoms/sym_from_Z.cpp b/tests/cxx/unit_tests/atoms/sym_from_Z.cpp index 9021193f..a448d091 100644 --- a/tests/cxx/unit_tests/atoms/sym_from_Z.cpp +++ b/tests/cxx/unit_tests/atoms/sym_from_Z.cpp @@ -42,8 +42,10 @@ TEST_CASE("Symbol from Z") { } SECTION("Out of Range") { - Z = 1000; - REQUIRE_THROWS_MATCHES(sym_mod.run_as(Z), std::out_of_range, - Message("Symbol not available for Z")); + Z = 1000; + auto z_string = std::to_string(Z); + REQUIRE_THROWS_MATCHES( + sym_mod.run_as(Z), std::out_of_range, + Message("Symbol not available for Z: " + z_string)); } } diff --git a/tests/cxx/unit_tests/bases/bases.cpp b/tests/cxx/unit_tests/bases/bases.cpp index de8e9e4c..aaf55d04 100644 --- a/tests/cxx/unit_tests/bases/bases.cpp +++ b/tests/cxx/unit_tests/bases/bases.cpp @@ -70,9 +70,10 @@ TEST_CASE("Atomic Basis Set") { SECTION("Out of Range") { atomic_number_t Z = 1000; - REQUIRE_THROWS_MATCHES(atom_bs_mod.run_as(Z), - std::out_of_range, - Message("Basis Set not available for Z")); + auto z_string = std::to_string(Z); + REQUIRE_THROWS_MATCHES( + atom_bs_mod.run_as(Z), std::out_of_range, + Message("Basis Set not available for Z: " + z_string)); } } diff --git a/utils/data_management/generate_basis.py b/utils/data_management/generate_basis.py index 4cd48621..209cb1eb 100644 --- a/utils/data_management/generate_basis.py +++ b/utils/data_management/generate_basis.py @@ -178,11 +178,12 @@ def _write_basis_files( MODULE_RUN({s_name}_atom_basis) {{ const auto& [Z] = atomic_basis_pt::unwrap_inputs(inputs); auto rv = results(); + auto z_string = std::to_string(Z); switch(Z) {{ {cases} default: {{ - throw std::out_of_range("Basis Set not available for Z"); + throw std::out_of_range("Basis Set not available for Z: " + z_string); }} }} }}