From 0e29b1c264c0e0db42a5e8ab9eab04f1a0411f67 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Feb 2020 16:49:16 +0100 Subject: [PATCH 1/4] Basis warning --- data/basis/00_README.rst | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst index 9d3510c3..19b9ecf3 100644 --- a/data/basis/00_README.rst +++ b/data/basis/00_README.rst @@ -1,4 +1,11 @@ -# Basis sets obtained from EMSL Basis Set Exchange : https://bse.pnl.gov/bse/portal +# IMPORTANT NOTICE: +# Basis sets were obtained from the old EMSL Basis Set Exchange web site +# (https://bse.pnl.gov/bse/portal) in 2015. Today, the new web site +# https://www.basissetexchange.org contains updated versions of the basis +# sets with eventually the same name, but different data. +# +# Users are advised to use data from www.basissetexchange.org instead of the +# file provided in this directory. # File Name on EMSL BSE Description From 82e68255b2c496f807152d8c83f83cae433678cb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Feb 2020 13:08:05 -0600 Subject: [PATCH 2/4] Removed qmcpack specific function --- src/determinants/determinants.irp.f | 19 ------------------- 1 file changed, 19 deletions(-) diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index f1aab1dc..71ee3d89 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -489,25 +489,6 @@ subroutine save_wavefunction endif end -subroutine save_wavefunction_qmcpack - implicit none - use bitmasks - BEGIN_DOC - ! Save the wave function into the |EZFIO| file - END_DOC - - ! Trick to avoid re-reading the wave function every time N_det changes - ! This Trick destroys determinants when saving for qmcpack - !read_wf = .False. - - if (N_det < N_states) then - return - endif - if (mpi_master) then - call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) - endif -end - subroutine save_wavefunction_unsorted implicit none From 6d10e4f0ccdf56b10b40498815e7c9dd89d4a59c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Feb 2020 21:14:12 +0100 Subject: [PATCH 3/4] Fix resultsFile Python2 download --- configure | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/configure b/configure index e8c22483..3f9b7b99 100755 --- a/configure +++ b/configure @@ -27,7 +27,7 @@ IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz" NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip" OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh" -RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz" +RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz" ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz" ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz" From 978c0e5b3caf273d2c498d947ea55e0bacece28a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Feb 2020 21:42:49 +0100 Subject: [PATCH 4/4] Fixed wrong path --- configure | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/configure b/configure index 3f9b7b99..dc0ca9f7 100755 --- a/configure +++ b/configure @@ -383,8 +383,8 @@ EOF execute << EOF cd "\${QP_ROOT}"/external tar --gunzip --extract --file resultsFile.tar.gz - mv resultsFile-master/resultsFile "\${QP_ROOT}/external/Python/" - rm --recursive --force resultsFile-master resultsFile.tar.gz + mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/" + rm --recursive --force resultsFile-* resultsFile.tar.gz EOF elif [[ ${PACKAGE} = bats ]] ; then