Merge branch 'master' into dev

2024-11-10 15:33:37 +01:00 · 2021-12-20 19:07:31 +01:00 · 2021-12-20 19:07:31 +01:00 · efc7ac77d7
commit efc7ac77d7
parent b2cb796d90 8c39fffd4c
4 changed files with 3 additions and 4 deletions
--- a/RELEASE_NOTES.org
+++ b/RELEASE_NOTES.org
@ -32,6 +32,7 @@
  - Fixed bug with non-contiguous MOs in active space and deleter MOs
  - Complete network-free installation
  - Fixed bug in selection when computing full PT2
+  - Updated version of f77-zmq

 *** User interface

--- a/bin/qp_convert_output_to_ezfio
+++ b/bin/qp_convert_output_to_ezfio
@ -389,8 +389,6 @@ 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)
--- a/2
+++ b/2
@ -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

--- a/external/qp2-dependencies
+++ b/external/qp2-dependencies
@ -1 +1 @@
-Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
+Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0