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| author | Anton Kudelin | 2021-07-29 23:59:53 +0300 |
|---|---|---|
| committer | Anton Kudelin | 2021-07-29 23:59:53 +0300 |
| commit | b7764d0fd16749a7216de183cd915ef23c37922e (patch) | |
| tree | c03f35dc15ad6d532b985f03c9ee96244398f32b /PKGBUILD | |
| parent | ad004ed1c1779afdd8aad297175734a3cceddd6b (diff) | |
| download | aur-b7764d0fd16749a7216de183cd915ef23c37922e.tar.gz | |
updpkg: 2021R1
Diffstat (limited to 'PKGBUILD')
| -rw-r--r-- | PKGBUILD | 54 |
1 files changed, 25 insertions, 29 deletions
@@ -3,41 +3,33 @@ # Maintainer: Eric Berquist <eric.berquist at gmail dot com> pkgname=gamess -pkgver=2020R2 -pkgrel=3 +pkgver=2021R1 +pkgrel=1 pkgdesc="The General Atomic and Molecular Electronic Structure System" arch=('x86_64') url="https://www.msg.chem.iastate.edu/gamess/gamess.html" license=('custom') -depends=('tcsh' 'blas' 'python') +depends=('tcsh' 'blas' 'python' 'libxc' 'perl') makedepends=('python-jinja' 'gcc-fortran') checkdepends=('inetutils') -install=${pkgname}.install +install=$pkgname.install # You have to get the package from the official website # and put into the current directory. source=("local://gamess-current.tar.gz" - "opt.patch" - "tests.patch") -sha256sums=('5eb9242751159b6de244055e1bbb5987e052f913d47ce5eb8a4c6d262361cdc3' - '4ed0f7c17df595c02a7cc42b777cf64005eb84fedb5b6306936241b20dd523e3' - '38a14c4d428b54838b55ed19cc9aa6741992c2e7b66a0180994d264de71c6bf2') + "comp.patch") +sha256sums=('61283d56ad02513bc40a729ed26566a11e8c298e560d7c4a37254ff725b7ab30' + 'a003a611b658c9073954fb0041f077ec1a910310db73201c97829eb2654b8e43') prepare() { cd "$srcdir/$pkgname" - patch -p1 < "$srcdir/tests.patch" - # You may comment out two lines below to let GAMESS choose compiler options. - patch -p1 < "$srcdir/opt.patch" + patch -p1 < "$srcdir/comp.patch" echo "Compiler flags '-O3 -march=native -mno-fma' are enabled by default." - - # Optimizations can safely be more aggressive. - sed -i 's/ -fno-aggressive-loop-optimizations//g' comp - - # Fixes for GCC Fortran > 9 - sed -i 's/-ffree-line-length-none/-ffree-line-length-none -fallow-argument-mismatch/g' comp - sed -i 's/-Ofast -ffast-math/-Ofast -ffast-math -fallow-argument-mismatch/g' comp + + # Shared LIBXC + sed -i 's@$GMS_PATH/libxc_lib/lib/libxcf03.a $GMS_PATH/libxc_lib/lib/libxc.a@-lxcf03 -lxc@g' lked # Blas-agnostic sed -i 's/-lopenblas/-lblas/g' lked @@ -49,25 +41,29 @@ build() { --fortran_version=10.2 \ --openblas \ --mathlib_path=/usr/lib \ - --openmp + --openmp \ + --libxc make modules -j1 make } check() { - echo "Please, wait for the computation of 47 test examples to finish." + echo "Please, wait for the computation of 48 test examples to finish." echo "It is going to take about 5 min depending on your CPU frequency." cd "$srcdir/$pkgname" - + # Prepare the launch script "rungms" to testing. sed -i '/set GMSPATH=/c\set GMSPATH=$PWD' rungms sed -i '/set SCR=/c\set SCR=\/tmp' rungms mkdir scr sed -i '/set USERSCR=/c\set USERSCR=$PWD\/scr' rungms - + # Fixing the number of tests sed -i 's/47/48/' runall - + + # Fixing 43rd test + sed -i '/dirscf=.true./d' tests/standard/exam43.inp + # Start testing with the use of 1 CPU core. ./runall 00 tests/standard/checktst @@ -76,19 +72,19 @@ check() { package() { cd "$srcdir/$pkgname" - - # Fix rungms + + # Fixing rungms sed -i '/set GMSPATH=/c\set GMSPATH=/opt/gamess' rungms sed -i '/set SCR=/c\set SCR=\/tmp' rungms sed -i '/set USERSCR=/c\set USERSCR=$HOME\/.gamess' rungms - + install -dm755 "$pkgdir/opt/gamess" install -dm755 "$pkgdir/usr/bin" install -m755 *.x "$pkgdir/opt/gamess" install -m755 run* "$pkgdir/opt/gamess" install -m755 gms-files.csh "$pkgdir/opt/gamess" - + cp -r auxdata tools vb2000 "$pkgdir/opt/gamess" - + ln -sf /opt/gamess/rungms "$pkgdir/usr/bin" } |