new file: d/DFTB+/DFTB+-20.1-intel-2020a-Python-3.8.2.eb

new file: d/dftd3-lib/dftd3-lib-0.9-GCC-9.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9_fix-extras-syntax.patch
2025-04-07 23:42:12 +01:00 · 2020-09-21 11:13:22 +02:00 · 2020-09-21 11:13:22 +02:00 · c146dae1ed
commit c146dae1ed
parent f34eb23dbb
3 changed files with 136 additions and 0 deletions
--- a/d/DFTB+/DFTB+-20.1-intel-2020a-Python-3.8.2.eb
+++ b/d/DFTB+/DFTB+-20.1-intel-2020a-Python-3.8.2.eb
@ -0,0 +1,72 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '20.1'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://www.dftb-plus.info'
+description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
+It is based on the Density Functional Tight Binding (DFTB) method, containing
+almost all of the useful extensions which have been developed for the DFTB
+framework so far.  Using DFTB+ you can carry out quantum mechanical simulations
+like with ab-initio density functional theory based packages, but in an
+approximate way gaining typically around two order of magnitude in speed."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'lowopt': True, 'optarch': False}
+
+local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
+local_external_extract += ' --strip-components=1 -xzf %%s'
+
+sources = [
+    {
+        # DFTB+ source code
+        'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
+        'download_filename': '%(version)s.tar.gz',
+        'filename': SOURCE_TAR_GZ,
+    },
+    {
+        # Slater-Koster (slakos) data for testing
+        'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+        'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
+        'filename': 'slakos-data-%(version)s.tar.gz',
+        'extract_cmd': local_external_extract % ('slakos', 'slakos'),
+    },
+]
+
+builddependencies = [
+    ('CMake', '3.16.4'),
+]
+
+dependencies = [
+    ('Python', '3.8.2'),
+    ('SciPy-bundle', '2020.03', versionsuffix),
+    ('arpack-ng', '3.5.0'),
+    ('dftd3-lib', '0.9', '', ('GCC', '9.3.0')),
+]
+
+# Link to Arpack and OpenBLAS from EB
+local_makeopts = ' WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1'
+# Use DFTD3 from EB
+local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
+local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
+
+buildopts = local_makeopts
+
+installopts = 'INSTALLDIR="%(installdir)s"'
+
+sanity_check_paths = {
+    'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
+                                   'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']],
+    'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = [('python', '-c "import dptools"')]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'
--- a/d/dftd3-lib/dftd3-lib-0.9-GCC-9.3.0.eb
+++ b/d/dftd3-lib/dftd3-lib-0.9-GCC-9.3.0.eb
@ -0,0 +1,42 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'dftd3-lib'
+version = '0.9'
+
+homepage = 'https://github.com/dftbplus/dftd3-lib'
+description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers.
+The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been
+converted to free format and encapsulated into modules."""
+
+toolchain = {'name': 'GCC', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+github_account = 'dftbplus'
+source_urls = [GITHUB_SOURCE]
+sources = ['%(version)s.tar.gz']
+patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch']
+checksums = [
+    '0a015659b5179dff1728a109c3e9b095e6bccc5704de9239aa3844008a9a82df',  # 0.9.tar.gz
+    '717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74',  # dftd3-lib-0.9_fix-extras-syntax.patch
+]
+
+parallel = 1
+
+buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"'
+
+files_to_copy = [
+    (['prg/dftd3', 'test/testapi'], 'bin'),
+    (['lib/libdftd3.a'], 'lib'),
+    (['lib/*.mod', 'prg/*.mod'], 'include'),
+    (['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'],
+    'dirs': ['include', 'share'],
+}
+
+moduleclass = 'chem'
--- a/d/dftd3-lib/dftd3-lib-0.9_fix-extras-syntax.patch
+++ b/d/dftd3-lib/dftd3-lib-0.9_fix-extras-syntax.patch
@ -0,0 +1,22 @@
+Fix syntax of extras.f90
+Author: Alex Domingo (Vrije Universiteit Brussel)
+--- prg/extras.f90.orig	2020-04-07 15:53:37.579346000 +0200
+++ prg/extras.f90	2020-04-07 15:53:47.270025090 +0200
+@@ -285,7 +285,7 @@
+     close(11)
+ 
+     write(*,*) 'checksum (Edisp) ',check
+-    if (abs(check-etot).gt.1.d-3)stop'something is weired in adisp'
+    if (abs(check-etot).gt.1.d-3) stop 'something is weired in adisp'
+ 
+     inquire(file='fragment',exist=ex)
+     if (.not.ex) return
+@@ -1746,7 +1746,7 @@
+     close(11)
+ 
+     write(*,*) 'checksum (Edisp) ',check
+-    if (abs(check-etot).gt.1.d-3)stop'something is weired in adisp'
+    if (abs(check-etot).gt.1.d-3) stop 'something is weired in adisp'
+ 
+     deallocate(dist,li)
+     return