From c6ce316e372df52d77797368684fd653139f9796 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 18 Nov 2021 09:26:57 +0100 Subject: [PATCH 1/2] Release notes --- RELEASE_NOTES.org | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 98830f3f..7178f0a0 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -30,7 +30,8 @@ - Fixed bug in DIIS - Fixed bug in molden (Au -> Angs) - Fixed bug with non-contiguous MOs in active space and deleter MOs - - Complete network-free installation + - Network-free installation + - Updated version of f77-zmq *** User interface From 8c39fffd4c3d1c5b8d0394766f8b81c2489c69ce Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 20 Dec 2021 19:01:45 +0100 Subject: [PATCH 2/2] Upgrade to resultsFile v2.3 --- bin/qp_convert_output_to_ezfio | 2 -- configure | 2 +- external/qp2-dependencies | 2 +- 3 files changed, 2 insertions(+), 4 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 1c7394fc..1ce78c73 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -385,8 +385,6 @@ def write_ezfio(res, filename): n_beta = res.num_beta for i in range(nucl_num): charge[i] -= nucl_charge_remove[i] - n_alpha -= nucl_charge_remove[i]/2 - n_beta -= nucl_charge_remove[i]/2 ezfio.set_nuclei_nucl_charge(charge) ezfio.set_electrons_elec_alpha_num(n_alpha) ezfio.set_electrons_elec_beta_num(n_beta) diff --git a/configure b/configure index 65146c22..273bdf7d 100755 --- a/configure +++ b/configure @@ -274,7 +274,7 @@ EOF execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz + tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/" EOF diff --git a/external/qp2-dependencies b/external/qp2-dependencies index bc856147..90ee61f5 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92 +Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0