From 2256e5de54918b16a4cf4c06b81ccb2f1384d5d3 Mon Sep 17 00:00:00 2001 From: Alex Stark Date: Thu, 29 Jan 2026 11:22:48 -0500 Subject: [PATCH] Replaced exit error code for doublets,quartets, and high spin systems with a warning so they can be tested --- env.set.local0 | 2 +- src/libio/read.cpp | 9 +++++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/env.set.local0 b/env.set.local0 index 4cb6745..29651d9 100644 --- a/env.set.local0 +++ b/env.set.local0 @@ -4,7 +4,7 @@ #! Other systems may require different paths. # NVHPC 20.7-21.9, and SDK 24.9-24.11 (and respective openmpi versions) have been found to successfully compile. -module load nvidia-sdk +module load nvidia-sdk/25.5 # Cmake 3.15 and above is required. module load cmake diff --git a/src/libio/read.cpp b/src/libio/read.cpp index f41f318..3c591a1 100644 --- a/src/libio/read.cpp +++ b/src/libio/read.cpp @@ -2468,15 +2468,16 @@ int read_input(string filename, bool gbasis, vector >& basis, vec if (nup==1) nup = 0; else if (nup==3) nup = 1; else if (nup==5) nup = 2; + else if (nup==7) nup = 3; else if (nup==2 || nup==4) { - printf(" ERROR: doublet/quartet not available \n"); - exit(1); + printf(" Warning: doublet/quartet may not be fully developed, carefully check results \n"); + //exit(1); } else if (nup>5) { - printf(" ERROR: spin>5 not available \n"); - exit(1); + printf(" ERROR: spin>5 may not be fully developed, carefully check results \n"); + //exit(1); } } if (tok_line.size()>3) natoms++;