new file: a/apptainer/apptainer-1.1.0.eb

new file:   n/NAMD/NAMD-2.14-intel-2020a.eb

a/apptainer/apptainer-1.1.0.eb

@@ -0,0 +1,49 @@
+# IT4Innovations 
+# LK 2022
+
+# Dokoncit `make install` rucne, nejde bez ROOTa !!!
+# /apps/all/Singularity/3.7.0/etc/singularity/singularity.conf nv=yes !!!
+# Poslat info na tomas.karasek@vsb.cz o zmene...
+
+easyblock = 'ConfigureMake'
+
+name = 'apptainer'
+version = '1.1.0'
+
+homepage = 'https://github.com/apptainer/apptainer'
+description = "Apptainer is an open source container platform designed to be simple, fast, and secure. Many container platforms are available, but Apptainer is designed for ease-of-use on shared systems and in high performance computing (HPC) environments." 
+
+
+toolchain = SYSTEM
+
+source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
+sources = ['apptainer-%(version)s.tar.gz']
+checksums = ['3d7a6a39a7989b5e423018615fa26829']
+
+builddependencies = [
+        ('Go', '1.17.6'),
+]
+
+dependencies = [
+        ('squashfs-tools', '4.3'),
+]
+
+osdependencies = [
+    ('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
+]
+
+skipsteps = ['configure']
+prebuildopts = './mconfig --prefix=%(installdir)s --without-suid && '
+buildopts = '-C ./builddir'
+
+
+postinstallcmds = [
+        'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
+]
+
+sanity_check_paths = {
+    'files': ['bin/apptainer'],
+    'dirs': ['bin', 'etc', 'libexec', 'var'],
+}
+
+moduleclass = 'tools'

n/NAMD/NAMD-2.14-intel-2020a.eb

@@ -0,0 +1,34 @@
+# IT4Innovations
+# LK 2022
+
+name = 'NAMD'
+version = '2.14'
+
+homepage = 'https://www.ks.uiuc.edu/Research/namd/'
+description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of
+ large biomolecular systems."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
+
+source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/']
+sources = ['NAMD_%(version)s_Source.tar.gz']
+patches = ['NAMD-2.14-use_system_mremap_decl.patch']
+checksums = [
+    '34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235',  # NAMD_2.14_Source.tar.gz
+    'a838bd66a8f741247436687bd355c439f3d77542996d96e091b8b6bd0ccc34e2',  # NAMD-2.14-use_system_mremap_decl.patch
+]
+
+dependencies = [
+    ('Tcl', '8.6.10'),
+    ('FFTW', '3.3.8'),
+]
+
+# /bin/csh is required by 'config' script
+osdependencies = ['tcsh']
+
+# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try
+charm_arch = 'mpi-linux-x86_64'
+charm_extra_cxxflags = '-fpermissive'
+
+moduleclass = 'chem'