sci-chemistry/gromacs/metadata.xml


1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28

<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
  <maintainer type="person">
    <email>junghans@gentoo.org</email>
    <name>Christoph Junghans</name>
  </maintainer>
  <maintainer type="person">
	  <email>alexxy@gentoo.org</email>
	  <name>Alexey Shvetsov</name>
  </maintainer>
  <maintainer type="project">
    <email>sci-chemistry@gentoo.org</email>
    <name>Gentoo Chemistry Project</name>
  </maintainer>
  <use>
    <flag name="cuda">Enable cuda non-bonded kernels</flag>
    <flag name="double-precision">More precise calculations at the expense of speed</flag>
    <flag name="single-precision">Single precision version of gromacs (default)</flag>
	<flag name="boost">Enable external boost library</flag>
	<flag name="hwloc">Enable HWLoc lib support</flag>
    <flag name="tng">Enable new trajectory format - tng</flag>
    <flag name="make-symlinks">Create symbolic links for pre-5.0 binary names</flag>
    <!-- acceleration optimization flags -->
    <flag name="offensive">Enable gromacs partly offensive quotes</flag>
    <flag name="mkl">Use <pkg>sci-libs/mkl</pkg> for fft, blas, lapack routines</flag>
  </use>
</pkgmetadata>