qmcpack-3.17.1 (WIP)

qmcpack/README

@@ -4,50 +4,52 @@ Open-source production level many-body ab initio Quantum Monte Carlo code for
 computing the electronic structure of atoms, molecules, and solids.
 
 Runtime requirements:
-  cygwin-3.4.5-1
+  cygwin-3.5.0-0.494.gcb21f8bc56c2
   libfftw3_3-3.3.10-1
-  libgcc1-11.3.0-1
-  libgomp1-11.3.0-1
+  libgcc1-11.4.0-1
+  libgomp1-11.4.0-1
   libhdf5_200-1.12.2-1
-  liblapack0-3.10.1-1
-  libopenblas-0.3.20-1
-  libopenmpi40-4.1.2-1
-  libstdc++6-11.3.0-1
-  libxml2-2.9.12-2
+  liblapack0-3.12.0-1
+  libopenblas-0.3.25-1
+  libopenmpi40-4.1.6-1
+  libstdc++6-11.4.0-1
+  libxml2-2.10.4-2
+  python39-3.9.16-1
+  python39-numpy-1.21.4-1
 
 Build requirements:
 (besides corresponding -devel packages)
-  binutils-2.39-1
-  cmake-3.23.2-1
-  cygport-0.36.0-1
-  gcc-core-11.3.0-1
-  gcc-g++-11.3.0-1
+  binutils-2.41-3
+  cmake-3.25.3-1
+  cygport-0.36.7-1
+  gcc-core-11.4.0-1
+  gcc-g++-11.4.0-1
   libfftw3-devel-3.3.10-1
   libhdf5-devel-1.12.2-1
-  liblapack-devel-3.10.1-1
-  libopenmpi-devel-4.1.2-1
-  libxml2-devel-2.9.12-2
+  liblapack-devel-3.12.0-1
+  libopenmpi-devel-4.1.6-1
+  libxml2-devel-2.10.4-2
   ninja-1.11.1-1
-  python39-3.9.10-1
+  python39-3.9.16-1
 
 Canonical website:
   https://github.com/QMCPACK/qmcpack
 
 Canonical download:
-  https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.16.0.tar.gz
+  https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.17.1.tar.gz
 
 -------------------------------------------
 
 Build instructions:
-  1. unpack qmcpack-3.16.0-X-src.tar.xz
+  1. unpack qmcpack-3.17.1-X-src.tar.xz
   2. if you use setup to install this src package,
      it will be unpacked under /usr/src automatically
         % cd /usr/src
-        % cygport ./qmcpack-3.16.0-X.cygport all
+        % cygport ./qmcpack-3.17.1-X.cygport all
 
 This will create:
-  /usr/src/qmcpack-3.16.0-X-src.tar.xz
-  /usr/src/qmcpack-3.16.0-X.tar.xz
+  /usr/src/qmcpack-3.17.1-X-src.tar.xz
+  /usr/src/qmcpack-3.17.1-X.tar.xz
 
 -------------------------------------------
 
@@ -56,11 +58,19 @@ Files included in the binary package:
 (qmcpack)
   /usr/bin/convert4qmc.exe
   /usr/bin/convertpw4qmc.exe
+  /usr/bin/eshdf
   /usr/bin/gpaw4qmcpack.py
+  /usr/bin/nxs-redo
+  /usr/bin/nxs-sim
+  /usr/bin/nxs-test
   /usr/bin/ppconvert.exe
+  /usr/bin/qdens
+  /usr/bin/qdens-radial
   /usr/bin/qmc-check-affinity.exe
   /usr/bin/qmc-extract-eshdf-kvectors.exe
+  /usr/bin/qmc-fit
   /usr/bin/qmc-get-supercell.exe
+  /usr/bin/qmca
   /usr/bin/qmcfinitesize.exe
   /usr/bin/qmcpack.exe
   /usr/bin/qmcpack.settings
@@ -73,6 +83,9 @@ Files included in the binary package:
 
 Port Notes:
 
+----- version 3.17.1-1bl1 -----
+Version bump.
+
 ----- version 3.16.0-1bl1 -----
 Version bump.