From 279c225f3b8d47049afc07c74e3a2f90818716d7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 19 Dec 2017 23:14:03 +0100 Subject: [PATCH 1/2] Fix broken QMCPack pseudo (#219) * Fixes #211 * Removed debug print * Revert input coordinates * Fix MPI * Multi-state modification for qmcpack * Removed useless file * Fixed QMCPack pseudo bug --- plugins/QMC/qp_convert_qmcpack_to_ezfio.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py index acf48708..94f0c347 100755 --- a/plugins/QMC/qp_convert_qmcpack_to_ezfio.py +++ b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py @@ -26,7 +26,7 @@ if do_pseudo: l_element_raw = data_raw.split("\n") l_element = [element_raw.split() for element_raw in l_element_raw] - d_z = dict((abr, z) for (z, abr, ele) in l_element) + d_z = dict((abr, z) for (z, abr, ele, _) in filter(lambda x: x != [], l_element) ) else: print "do_pseudo False" From 41b774c064bd81e4fdaf146167865b930e7b7c0e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 8 Jan 2018 13:41:16 +0100 Subject: [PATCH 2/2] Distributed davidson may have a bug... --- src/Davidson/EZFIO.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Davidson/EZFIO.cfg b/src/Davidson/EZFIO.cfg index 9041325c..49a0f778 100644 --- a/src/Davidson/EZFIO.cfg +++ b/src/Davidson/EZFIO.cfg @@ -31,6 +31,6 @@ interface: ezfio,provider,ocaml [distributed_davidson] type: logical doc: If true, use the distributed algorithm -default: True +default: False interface: ezfio,provider,ocaml