From 2546cdd317cd4483d927c0e561806587001158b0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 5 May 2021 17:01:21 +0200 Subject: [PATCH] Add LIB files in plugins --- RELEASE_NOTES.org | 12 ++++++------ scripts/compilation/qp_create_ninja | 9 +++++++++ 2 files changed, 15 insertions(+), 6 deletions(-) diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index e5fb24a7..f9dbcbb0 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -29,7 +29,7 @@ - Disk-based Davidson when too much memory is required - Fixed bug in DIIS - Fixed bug in molden (Au -> Angs) - + *** User interface - Added ~qp_basis~ script to install a basis set from the ~bse~ @@ -38,7 +38,7 @@ ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with large wave functions - Removed ~etc/ninja.rc~ - - Added flag to specify if the AOs are normalized + - Added flag to specify if the AOs are normalized - Added flag to specify if the primitive Gaussians are normalized - Added ~lin_dep_cutoff~, the cutoff for linear dependencies - Davidson convergence threshold can be adapted from PT2 @@ -51,7 +51,7 @@ - Added ~print_energy~ - Added ~print_hamiltonian~ - Added input for two body RDM - - Added keyword ~save_wf_after_selection~ + - Added keyword ~save_wf_after_selection~ *** Code @@ -75,11 +75,11 @@ - Added ~V_ne_psi_energy~ - Added ~h_core_guess~ routine - Fixed Laplacians in real space (indices) - - + - Added LIB file to add extra libs in plugin ao_one_e_integral_zero banned_excitations - - + + diff --git a/scripts/compilation/qp_create_ninja b/scripts/compilation/qp_create_ninja index 38f7e765..0a7f4b71 100755 --- a/scripts/compilation/qp_create_ninja +++ b/scripts/compilation/qp_create_ninja @@ -108,6 +108,15 @@ def ninja_create_env_variable(pwd_config_file): lib_usr = get_compilation_option(pwd_config_file, "LIB") str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr]) + + # Read all LIB files in modules + targetPattern = r"src/**/LIB" + for libfile in glob.glob(targetPattern): + content = "" + with open(libfile,'r') as f: + content = f.read() + str_lib += " "+content + l_string.append("LIB = {0} ".format(str_lib)) l_string.append("")