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new file: b/BerkeleyGW/BerkeleyGW-2.1.0-intel-2020b-Python-3.8.6.eb new file: b/BerkeleyGW/BerkeleyGW-2.1.0_missing_file.patch new file: b/BerkeleyGW/BerkeleyGW-2.1.0_tests.patch new file: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/config.cmake-MANUAL-INSTALATION.patch new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-10.2.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2_fix-extras-syntax.patch new file: e/ELPA/ELPA-2019.11.001-intel-2020b.eb new file: h/HDF5/HDF5-1.10.6-iimpi-2020b.eb new file: h/h5py/h5py-2.10.0-intel-2020b-Python-3.8.6.eb new file: h/hypothesis/hypothesis-6.13.1-GCC-10.2.0.eb new file: i/impi/impi-2021.2.0-intel-compilers-2021.2.0.eb new file: i/intel-compilers/intel-compilers-2021.2.0.eb new file: n/Newton-X/Newton-X-2.2-B09-intel-2020b.eb new file: n/Newton-X/newton-x-2.2.patch new file: p/pkgconfig/pkgconfig-1.5.1-GCCcore-10.2.0-python.eb new file: p/pybind11/pybind11-2.4.3-GCC-10.2.0-Python-3.8.6.eb new file: p/pybind11/pybind11-2.6.0-GCC-10.2.0-Python-3.8.6.eb new file: s/Schrodinger/Schrodinger_2021-2_Linux-x86_64.eb new file: s/SciPy-bundle/SciPy-bundle-2020.03-intel-2020b-Python-3.8.6.eb new file: s/SciPy-bundle/SciPy-bundle-2021.05-intel-2020b.eb
71 lines
2.7 KiB
Diff
71 lines
2.7 KiB
Diff
--- NX-2.2-B09/install/installnx.pl.orig 2020-03-06 12:35:13.000000000 +0100
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+++ NX-2.2-B09/install/installnx.pl 2021-06-08 07:41:44.615480573 +0200
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@@ -22,7 +22,7 @@
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# 1) Select compiler
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#$comp = "ifort";
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- $comp = "gfortran";
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+ $comp = "$ARGV[0]";
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# 2) Choose the BLAS/LAPACK variables (_OD will be used for cioverlap_od only)
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if($comp eq "ifort"){
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@@ -44,8 +44,8 @@
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}
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# 3) Choose GSL paths:
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- $idgsl="/usr/include/gsl"; # Headers
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- $ldgsl="/usr/lib"; # Libraries
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+ $idgsl="$ARGV[1]/include/gsl"; # Headers
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+ $ldgsl="$ARGV[1]/lib"; # Libraries
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# 4) If necessary (usually it isn't), change the flags for the selected compiler (_OD will be used for cioverlap_od only)
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if ($comp eq "ifort"){
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@@ -98,13 +98,14 @@
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#================================================================
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#
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sub create_dir{
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- print STDOUT "\n Please enter directory for the NEWTON-X installation \n ";
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- $_ = <STDIN>;
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- chomp;$_ =~ s/^\s*//;$_ =~ s/\s*$//;
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- $instd = $_;
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+ #print STDOUT "\n Please enter directory for the NEWTON-X installation \n ";
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+ #$_ = <STDIN>;
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+ #chomp;$_ =~ s/^\s*//;$_ =~ s/\s*$//;
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+ $instd = $ARGV[2];
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if (!-s $instd){
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- $create_d=simple_question("\n This directory seems not to exist - create it? (y/n) ","y");
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+ #$create_d=simple_question("\n This directory seems not to exist - create it? (y/n) ","y");
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+ $create_d = "y";
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if ($create_d eq "y"){
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system("mkdir -p $instd");
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if (-s $instd){
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@@ -140,7 +141,7 @@
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print STDOUT " [4] Time-dependent overlaps I (CIOVERLAP)\n";
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print STDOUT " [5] Time-dependent overlaps II (CIOVERLAP_OD)\n";
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print STDOUT " Enter comma separated list or dash separated range (<ENTER> for default): ";
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- $_=<STDIN>;
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+ $_=$ARGV[3];
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chomp;$_ =~ s/^\s*//;$_ =~ s/\s*$//;
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@list=make_num_sequence($_);
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if (($_ eq "") or ($_ eq "0")){
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@@ -358,12 +359,12 @@
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#
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sub copy_nx{
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print_STDOUT(" Copying files ");
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- copyfiles("$original_dir/../","source",$instd,1);
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- copyfiles("$original_dir/../","docs",$instd,1);
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- copyfiles("$original_dir/../","test-nx",$instd,1);
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- copyfiles("$original_dir/../","batch",$instd,1);
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- copyfiles("$original_dir/../","install",$instd,1);
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- copyfiles("$original_dir/../","README.install",$instd,1);
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+ copyfiles("$original_dir/NX-2.2-B09/","source",$instd,1);
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+ copyfiles("$original_dir/NX-2.2-B09/","docs",$instd,1);
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+ copyfiles("$original_dir/NX-2.2-B09/","test-nx",$instd,1);
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+ copyfiles("$original_dir/NX-2.2-B09/","batch",$instd,1);
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+ copyfiles("$original_dir/NX-2.2-B09/","install",$instd,1);
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+ copyfiles("$original_dir/NX-2.2-B09/","README.install",$instd,1);
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# Create bin directory
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if (!-e $bin){
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system("mkdir $bin");
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