Update of siesta libs (#26489)

3 files changed, 78 insertions, 7 deletions

diff --git a/var/spack/repos/builtin/packages/libgridxc/package.py b/var/spack/repos/builtin/packages/libgridxc/package.py
index 432cd29d6f..98481d459f 100644
--- a/var/spack/repos/builtin/packages/libgridxc/package.py
+++ b/var/spack/repos/builtin/packages/libgridxc/package.py
@@ -3,6 +3,8 @@
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
 
+import os
+
 from spack import *
 
 
@@ -10,12 +12,26 @@ class Libgridxc(Package):
     """A library to compute the exchange and correlation energy and potential
        in spherical (i.e. an atom) or periodic systems."""
 
-    homepage = "https://launchpad.net/libgridxc"
-    url      = "https://launchpad.net/libgridxc/trunk/0.7/+download/libgridxc-0.7.6.tgz"
+    homepage = "https://gitlab.com/siesta-project/libraries/libgridxc"
+    git      = "https://gitlab.com/siesta-project/libraries/libgridxc.git"
+    url      = "https://gitlab.com/siesta-project/libraries/libgridxc/-/archive/libgridxc-0.9.6/libgridxc-libgridxc-0.9.6.tar.gz"
+
+    version('0.9.6', sha256='3b89ccc02d65729ea2d7cb291ae1d9b53acd65c1fd144e8846362cffb71b114a')
+    version('0.9.5', sha256='98aa34dbaffe360ff332606eebb7c842994244a3114015d89c5a3850298c40aa')
+    version('0.9.1', sha256='346735e30dd3a4099532a985b7a491f6d2b882954a527bdac655d87232be5341')
+    version('0.8.5', sha256='af293be83d85908231aba9074f2b51545457bc7fce87fab9f72010a10f0028a6')
+    version('0.8.4', sha256='b4f2f4af1f0c98b9e82505b99924da16e8c7719dd3e3e95f1d16e504b43944ce')
+    version('0.8.3', sha256='01643c2e009474d4eb1f945f7e506f465bf0378d19e56028bc4a9af56ab0b1f3')
+    version('0.8.0', sha256='ff89b3302f850d1d9f651951e4ade20dfa4c71c809a2d86382c6797392064c9c')
+    version('0.7.6', sha256='058b80f40c85997eea0eae3f15b7cc8105f817e59564106308b22f57a03b216b')
 
-    version('0.7.6', sha256='ecf88ea68b9dbbdae3e86c8d598aee63b134f2f2d0e879fdedc06544b8267b91')
+    depends_on('autoconf@2.69:', type='build')
+    depends_on('automake@1.14:', type='build')
+    depends_on('libtool@2.4.2:', type='build')
+    depends_on('m4', type='build')
+    depends_on('libxc@:4.3.4', when='@0.8.0:')
 
-    phases = ['configure', 'install']
+    phases = ['configure', 'build', 'install']
 
     def configure(self, spec, prefix):
         sh = which('sh')
@@ -23,6 +39,24 @@ class Libgridxc(Package):
             sh('../src/config.sh')
             copy('../extra/fortran.mk', 'fortran.mk')
 
-    def install(self, spec, prefix):
+    def build(self, spec, prefix):
         with working_dir('build'):
-            make('PREFIX=%s' % self.prefix, 'FC=fc')
+            if self.version < Version('0.8.0'):
+                make('PREFIX=%s' % self.prefix,
+                     'FC=fc',
+                     parallel=False)
+            else:
+                make('PREFIX=%s' % self.prefix,
+                     'FC=fc',
+                     'WITH_LIBXC=1',
+                     'LIBXC_ROOT=%s' % self.spec['libxc'].prefix,
+                     parallel=False)
+
+    def install(self, spec, prefix):
+        mkdirp(join_path(self.prefix, 'share', 'org.siesta-project'))
+        install(join_path(self.prefix, 'gridxc.mk'),
+                join_path(self.prefix, 'share', 'org.siesta-project', 'gridxc.mk'))
+        os.remove(join_path(self.prefix, 'gridxc.mk'))
+        install(join_path(self.prefix, 'libxc.mk'),
+                join_path(self.prefix, 'share', 'org.siesta-project', 'libxc.mk'))
+        os.remove(join_path(self.prefix, 'libxc.mk'))
diff --git a/var/spack/repos/builtin/packages/libpsml/package.py b/var/spack/repos/builtin/packages/libpsml/package.py
new file mode 100644
index 0000000000..ddad13b4ff
--- /dev/null
+++ b/var/spack/repos/builtin/packages/libpsml/package.py
@@ -0,0 +1,30 @@
+# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
+from spack import *
+
+
+class Libpsml(AutotoolsPackage):
+    """libPSML is a library to handle pseudopotentials in PSML format."""
+
+    homepage = "https://gitlab.com/siesta-project/libraries/libpsml"
+    git      = "https://gitlab.com/siesta-project/libraries/libpsml.git"
+    url      = "https://gitlab.com/siesta-project/libraries/libpsml/-/archive/libpsml-1.1.10/libpsml-libpsml-1.1.10.tar.gz"
+
+    version('1.1.10', sha256='ba87ece7d443a42a5db3a119c555a29a391a060dd6f3f5039a2c6ea248b7fe84')
+    version('1.1.9',  sha256='04b8de33c555ae94a790116cd3cf7b6c9e8ec9a018562edff544a2e04876cf0c')
+    version('1.1.8',  sha256='77498783be1bc7006819f36c42477b5913464b8c660203f7d6b7f7e25aa29145')
+    version('1.1.7',  sha256='b3f5431fd3965b66fe01b899c0c3ef73d9f969d67329cd1f5aba84fb056b5dd1')
+    version('1.1.6',  sha256='521647dbd945b208e5d468fceeb2bc397737d9a659e2c7549597bf4eb29f60df')
+
+    depends_on('autoconf@2.69:', type='build')
+    depends_on('automake@1.14:', type='build')
+    depends_on('libtool@2.4.2:', type='build')
+    depends_on('m4', type='build')
+    depends_on('xmlf90')
+
+    def configure_args(self):
+        return ['--with-xmlf90=%s' % self.spec['xmlf90'].prefix]
diff --git a/var/spack/repos/builtin/packages/xmlf90/package.py b/var/spack/repos/builtin/packages/xmlf90/package.py
index 63abdfa453..04e2c1784b 100644
--- a/var/spack/repos/builtin/packages/xmlf90/package.py
+++ b/var/spack/repos/builtin/packages/xmlf90/package.py
@@ -11,8 +11,10 @@ class Xmlf90(AutotoolsPackage):
     """xmlf90 is a suite of libraries to handle XML in Fortran."""
 
     homepage = "https://launchpad.net/xmlf90"
-    url      = "https://launchpad.net/xmlf90/trunk/1.5/+download/xmlf90-1.5.2.tgz"
+    url      = "https://launchpad.net/xmlf90/trunk/1.5/+download/xmlf90-1.5.4.tar.gz"
 
+    version('1.5.4', sha256='a0b1324ff224d5b5ad1127a6ad4f90979f6b127f1a517f98253eea377237bbe4')
+    version('1.5.3', sha256='a5378a5d9df4b617f51382092999eb0f20fa1a90ab49afbccfd80aa51650d27c')
     version('1.5.2', sha256='666694db793828d1d1e9aea665f75c75ee21772693465a88b43e6370862abfa6')
 
     depends_on('autoconf@2.69:', type='build')
@@ -20,6 +22,11 @@ class Xmlf90(AutotoolsPackage):
     depends_on('libtool@2.4.2:', type='build')
     depends_on('m4',             type='build')
 
+    def url_for_version(self, version):
+        url = 'https://launchpad.net/xmlf90/trunk/{0}/+download/xmlf90-{1}.tar.gz'
+        return url.format(version.up_to(2), version)
+
+    @when('@1.5.2')
     def autoreconf(self, spec, prefix):
         sh = which('sh')
         sh('autogen.sh')