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Add Z reporting to error messages #90

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Merged
jwaldrop107 merged 3 commits into from
Oct 8, 2025
Merged

Add Z reporting to error messages #90

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9dd4b00
shortened python line
jlheflin Oct 5, 2025
1e058c7
clang-format changes
jlheflin Oct 5, 2025
0753de5
pre-commit chanes
jlheflin Oct 8, 2025
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1 change: 1 addition & 0 deletions docs/requirements.txt
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@@ -1,3 +1,4 @@
astroid==3.3.11
sphinx
sphinx-autoapi
sphinx_rtd_theme
2 changes: 1 addition & 1 deletion src/chemcache/atoms/Z_from_sym.cpp
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Expand Up @@ -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();
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3 changes: 2 additions & 1 deletion src/chemcache/atoms/atoms_average.cpp
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Expand Up @@ -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): {
Expand Down Expand Up @@ -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);
}
}
}
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7 changes: 5 additions & 2 deletions src/chemcache/atoms/atoms_isotope.cpp
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Expand Up @@ -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) {
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3 changes: 2 additions & 1 deletion src/chemcache/atoms/sym_from_Z.cpp
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Expand Up @@ -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) {
Expand Down Expand Up @@ -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();
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2 changes: 1 addition & 1 deletion src/chemcache/bases/bases.hpp
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@@ -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.
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5 changes: 3 additions & 2 deletions src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp
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/*
* 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.
Expand Down Expand Up @@ -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));
}
}
}
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp
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@@ -1,7 +1,7 @@
#pragma once
#include <simde/types.hpp>
/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp
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/*
* 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.
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2 changes: 1 addition & 1 deletion src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp
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/*
* 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.
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