{phys}[foss/2025a] VASP v6.6.0 by smoors · Pull Request #25863 · easybuilders/easybuild-easyconfigs

smoors · 2026-04-28T11:47:04Z

(created using eb --new-pr)

github-actions · 2026-04-28T11:47:35Z

Updated software `VASP-6.6.0-foss-2025a.eb`

Diff against VASP-6.5.0-NVHPC-25.1.eb

easybuild/easyconfigs/v/VASP/VASP-6.5.0-NVHPC-25.1.eb

diff --git a/easybuild/easyconfigs/v/VASP/VASP-6.5.0-NVHPC-25.1.eb b/easybuild/easyconfigs/v/VASP/VASP-6.6.0-foss-2025a.eb
index 8ed0bc2c53..0469375541 100644
--- a/easybuild/easyconfigs/v/VASP/VASP-6.5.0-NVHPC-25.1.eb
+++ b/easybuild/easyconfigs/v/VASP/VASP-6.6.0-foss-2025a.eb
@@ -5,9 +5,9 @@
 easyblock = 'MakeCp'
 
 name = 'VASP'
-version = '6.5.0'
+version = '6.6.0'
 
-homepage = 'http://www.vasp.at'
+homepage = 'https://www.vasp.at'
 description = """The Vienna Ab initio Simulation Package (VASP) is a
 computer program for atomic scale materials modelling, e.g. electronic
 structure calculations and quantum-mechanical molecular dynamics,
@@ -15,37 +15,32 @@ from first principles.
 
 This build includes HDF5 and the Wannier-90 functions."""
 
-toolchain = {'name': 'NVHPC', 'version': '25.1'}
+toolchain = {'name': 'foss', 'version': '2025a'}
+toolchainopts = {'usempi': True}
 
-download_instructions = """VASP is proprietary software, see http://www.vasp.at/index.php/faqs
+download_instructions = """VASP is proprietary software, see https://www.vasp.at/index.php/faqs
 on how to obtain a license for the software."""
 sources = [
-    '%(namelower)s.%(version)s.tar',
-    'vdw_kernel.bindat.%(version)s.zip',
+    '%(namelower)s.%(version)s.tgz',
+    'vdw_kernel.bindat.%(version)s.gz',
 ]
 patches = [
-    'VASP-6.5.0_enable_hdf5_wannier90_nvhpc.patch',
+    'VASP-6.5.0_enable_hdf5_wannier90.patch',
     'VASP-6.5.0_external_vdwkernel.patch',
 ]
 checksums = [
-    {'vasp.6.5.0.tar':
-     '87f5a5416633af20fa8ea63f3348db477d8fc378feab4f839a617fc0663875f9'},
-    {'vdw_kernel.bindat.6.5.0.zip':
-     'b2b4bf577e6d4ca1aa6d463cf9325afb834a88099177fb585fe90b0b677f8484'},
-    {'VASP-6.5.0_enable_hdf5_wannier90_nvhpc.patch':
-     '85b0fc899e7896aa5ce1cebcb584b0958892a94a53aa08661f6f203f3bfadb89'},
-    {'VASP-6.5.0_external_vdwkernel.patch':
-     '1533ab6e045e4028f9e7d0de6b026654b9079569be81353bb460991657e48f0c'},
+    {'vasp.6.6.0.tgz': '9566f59b0ae2fc60f670a91153655d09dba13fe6cc6c54e9ca6bd03bbcd86384'},
+    {'vdw_kernel.bindat.6.6.0.gz': '650c6a194ab077676a834902ef68e2f4fe426be813ef12b3963c4198d3324f86'},
+    {'VASP-6.5.0_enable_hdf5_wannier90.patch': '3b4701f669da8b9e63e46f4fcaa31e2ec17de8045495af802181ae2f2ecd7636'},
+    {'VASP-6.5.0_external_vdwkernel.patch': '1533ab6e045e4028f9e7d0de6b026654b9079569be81353bb460991657e48f0c'},
 ]
 
 dependencies = [
-    ('FFTW', '3.3.10'),
-    ('HDF5', '1.14.5'),
+    ('HDF5', '1.14.6'),
     ('Wannier90', '3.1.0'),
 ]
 
-prebuildopts = "cp arch/makefile.include.nvhpc_acc makefile.include && "
-prebuildopts += "sed -i 's/-gpu=[0-9cuda,.]*/-gpu=%(cuda_cc_nvhpc)s,cuda%(cudaver)s/g' makefile.include && "
+prebuildopts = 'cp arch/makefile.include.gnu ./makefile.include && '
 
 # VASP uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
@@ -58,8 +53,8 @@ buildopts += 'DEPS=1 '  # required for VASP parallel builds
 # during some of the tests.
 # https://www.vasp.at/wiki/index.php/Validation_tests
 
-# Offloading to GPUs with NCCL requires 1 GPU per MPI-rank
-_vasp_test_mpirun = "mpirun -np 1"
+# Recommended to run the testsuite with 4 MPI processes
+_vasp_test_mpirun = "mpirun -np 4"
 
 # skip tests that are too long
 _vasp_test_skip = 'HEG_333_LW '
@@ -80,9 +75,12 @@ runtest = 'test'
 
 files_to_copy = [
     (['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin'),
-    (['../vdw_kernel.bindat'], '.'),
+    (['../vdw_kernel.bindat*'], '.'),
 ]
 
+postinstallcmds = ['cd %(installdir)s && [[ -f vdw_kernel.bindat.%(version)s ]] && '
+                   'ln -s vdw_kernel.bindat.%(version)s vdw_kernel.bindat']
+
 sanity_check_paths = {
     'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
     'dirs': [],

Diff against VASP-6.5.0-intel-2024a.eb

easybuild/easyconfigs/v/VASP/VASP-6.5.0-intel-2024a.eb

diff --git a/easybuild/easyconfigs/v/VASP/VASP-6.5.0-intel-2024a.eb b/easybuild/easyconfigs/v/VASP/VASP-6.6.0-foss-2025a.eb
index 55a3a6b99c..0469375541 100644
--- a/easybuild/easyconfigs/v/VASP/VASP-6.5.0-intel-2024a.eb
+++ b/easybuild/easyconfigs/v/VASP/VASP-6.6.0-foss-2025a.eb
@@ -1,14 +1,13 @@
 # This build enables both HDF5 and Wannier-90, both are optional but recommended
-# It also upgrades the build to Intel's OneAPI
 # Furthermore, it sets the vdw_kernel as an external file (courtesy of Mikael Öhman)
 # Author: J. Saßmannshausen (Imperial College London/UK)
 
 easyblock = 'MakeCp'
 
 name = 'VASP'
-version = '6.5.0'
+version = '6.6.0'
 
-homepage = 'http://www.vasp.at'
+homepage = 'https://www.vasp.at'
 description = """The Vienna Ab initio Simulation Package (VASP) is a
 computer program for atomic scale materials modelling, e.g. electronic
 structure calculations and quantum-mechanical molecular dynamics,
@@ -16,36 +15,32 @@ from first principles.
 
 This build includes HDF5 and the Wannier-90 functions."""
 
-toolchain = {'name': 'intel', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 toolchainopts = {'usempi': True}
 
-download_instructions = """VASP is proprietary software, see http://www.vasp.at/index.php/faqs
+download_instructions = """VASP is proprietary software, see https://www.vasp.at/index.php/faqs
 on how to obtain a license for the software."""
 sources = [
-    '%(namelower)s.%(version)s.tar',
-    'vdw_kernel.bindat.%(version)s.zip',
+    '%(namelower)s.%(version)s.tgz',
+    'vdw_kernel.bindat.%(version)s.gz',
 ]
 patches = [
     'VASP-6.5.0_enable_hdf5_wannier90.patch',
     'VASP-6.5.0_external_vdwkernel.patch',
 ]
 checksums = [
-    {'vasp.6.5.0.tar':
-     '87f5a5416633af20fa8ea63f3348db477d8fc378feab4f839a617fc0663875f9'},
-    {'vdw_kernel.bindat.6.5.0.zip':
-     'b2b4bf577e6d4ca1aa6d463cf9325afb834a88099177fb585fe90b0b677f8484'},
-    {'VASP-6.5.0_enable_hdf5_wannier90.patch':
-     '3b4701f669da8b9e63e46f4fcaa31e2ec17de8045495af802181ae2f2ecd7636'},
-    {'VASP-6.5.0_external_vdwkernel.patch':
-     '1533ab6e045e4028f9e7d0de6b026654b9079569be81353bb460991657e48f0c'},
+    {'vasp.6.6.0.tgz': '9566f59b0ae2fc60f670a91153655d09dba13fe6cc6c54e9ca6bd03bbcd86384'},
+    {'vdw_kernel.bindat.6.6.0.gz': '650c6a194ab077676a834902ef68e2f4fe426be813ef12b3963c4198d3324f86'},
+    {'VASP-6.5.0_enable_hdf5_wannier90.patch': '3b4701f669da8b9e63e46f4fcaa31e2ec17de8045495af802181ae2f2ecd7636'},
+    {'VASP-6.5.0_external_vdwkernel.patch': '1533ab6e045e4028f9e7d0de6b026654b9079569be81353bb460991657e48f0c'},
 ]
 
 dependencies = [
-    ('HDF5', '1.14.5'),
+    ('HDF5', '1.14.6'),
     ('Wannier90', '3.1.0'),
 ]
 
-prebuildopts = 'cp arch/makefile.include.oneapi ./makefile.include && '
+prebuildopts = 'cp arch/makefile.include.gnu ./makefile.include && '
 
 # VASP uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
@@ -80,9 +75,12 @@ runtest = 'test'
 
 files_to_copy = [
     (['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin'),
-    (['../vdw_kernel.bindat'], '.'),
+    (['../vdw_kernel.bindat*'], '.'),
 ]
 
+postinstallcmds = ['cd %(installdir)s && [[ -f vdw_kernel.bindat.%(version)s ]] && '
+                   'ln -s vdw_kernel.bindat.%(version)s vdw_kernel.bindat']
+
 sanity_check_paths = {
     'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
     'dirs': [],

Diff against VASP-6.5.0-foss-2024a.eb

easybuild/easyconfigs/v/VASP/VASP-6.5.0-foss-2024a.eb

diff --git a/easybuild/easyconfigs/v/VASP/VASP-6.5.0-foss-2024a.eb b/easybuild/easyconfigs/v/VASP/VASP-6.6.0-foss-2025a.eb
index c30995fa2e..0469375541 100644
--- a/easybuild/easyconfigs/v/VASP/VASP-6.5.0-foss-2024a.eb
+++ b/easybuild/easyconfigs/v/VASP/VASP-6.6.0-foss-2025a.eb
@@ -5,9 +5,9 @@
 easyblock = 'MakeCp'
 
 name = 'VASP'
-version = '6.5.0'
+version = '6.6.0'
 
-homepage = 'http://www.vasp.at'
+homepage = 'https://www.vasp.at'
 description = """The Vienna Ab initio Simulation Package (VASP) is a
 computer program for atomic scale materials modelling, e.g. electronic
 structure calculations and quantum-mechanical molecular dynamics,
@@ -15,32 +15,28 @@ from first principles.
 
 This build includes HDF5 and the Wannier-90 functions."""
 
-toolchain = {'name': 'foss', 'version': '2024a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 toolchainopts = {'usempi': True}
 
-download_instructions = """VASP is proprietary software, see http://www.vasp.at/index.php/faqs
+download_instructions = """VASP is proprietary software, see https://www.vasp.at/index.php/faqs
 on how to obtain a license for the software."""
 sources = [
-    '%(namelower)s.%(version)s.tar',
-    'vdw_kernel.bindat.%(version)s.zip',
+    '%(namelower)s.%(version)s.tgz',
+    'vdw_kernel.bindat.%(version)s.gz',
 ]
 patches = [
     'VASP-6.5.0_enable_hdf5_wannier90.patch',
     'VASP-6.5.0_external_vdwkernel.patch',
 ]
 checksums = [
-    {'vasp.6.5.0.tar':
-     '87f5a5416633af20fa8ea63f3348db477d8fc378feab4f839a617fc0663875f9'},
-    {'vdw_kernel.bindat.6.5.0.zip':
-     'b2b4bf577e6d4ca1aa6d463cf9325afb834a88099177fb585fe90b0b677f8484'},
-    {'VASP-6.5.0_enable_hdf5_wannier90.patch':
-     '3b4701f669da8b9e63e46f4fcaa31e2ec17de8045495af802181ae2f2ecd7636'},
-    {'VASP-6.5.0_external_vdwkernel.patch':
-     '1533ab6e045e4028f9e7d0de6b026654b9079569be81353bb460991657e48f0c'},
+    {'vasp.6.6.0.tgz': '9566f59b0ae2fc60f670a91153655d09dba13fe6cc6c54e9ca6bd03bbcd86384'},
+    {'vdw_kernel.bindat.6.6.0.gz': '650c6a194ab077676a834902ef68e2f4fe426be813ef12b3963c4198d3324f86'},
+    {'VASP-6.5.0_enable_hdf5_wannier90.patch': '3b4701f669da8b9e63e46f4fcaa31e2ec17de8045495af802181ae2f2ecd7636'},
+    {'VASP-6.5.0_external_vdwkernel.patch': '1533ab6e045e4028f9e7d0de6b026654b9079569be81353bb460991657e48f0c'},
 ]
 
 dependencies = [
-    ('HDF5', '1.14.5'),
+    ('HDF5', '1.14.6'),
     ('Wannier90', '3.1.0'),
 ]
 
@@ -79,9 +75,12 @@ runtest = 'test'
 
 files_to_copy = [
     (['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin'),
-    (['../vdw_kernel.bindat'], '.'),
+    (['../vdw_kernel.bindat*'], '.'),
 ]
 
+postinstallcmds = ['cd %(installdir)s && [[ -f vdw_kernel.bindat.%(version)s ]] && '
+                   'ln -s vdw_kernel.bindat.%(version)s vdw_kernel.bindat']
+
 sanity_check_paths = {
     'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
     'dirs': [],

smoors · 2026-04-28T12:54:15Z

Test report by @smoors
SUCCESS
Build succeeded for 1 out of 1 (total: 1 hour 4 mins 5 secs) (1 easyconfigs in total)
node710.hydra.os - Linux Rocky Linux 9.7, x86_64, AMD EPYC 9535 64-Core Processor (zen5), Python 3.9.25
See https://gist.github.com/smoors/b7d6211184c4a61ecf0a686a2c8305b3 for a full test report.

sassy-crick · 2026-06-03T02:05:59Z

Test report by @sassy-crick
SUCCESS
Build succeeded for 1 out of 1 (total: 5 hours 8 mins 54 secs) (1 easyconfigs in total)
hp - Linux Debian GNU/Linux 12, x86_64, 11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz, Python 3.11.2
See https://gist.github.com/sassy-crick/821eb225cef09ff364a005fe9231bd24 for a full test report.

sassy-crick · 2026-06-04T13:20:14Z

I had a minor test failure of one test on the AMD-Rome on our cluster:

TiO2_IBRION=2
the forces are correct, run successful
ERROR: the stress tensor is different, please check
---------------------------------------------------
     65.97      65.97      32.88       0.00       0.00       0.00
     -0.89      -0.89     -34.12       0.00       0.00       0.00
      3.45       3.45     -29.74      -0.00       0.00       0.00
      2.01       2.01     -10.34       0.00       0.00       0.00
      1.57       1.57       2.45      -0.00       0.00       0.00
 ---------------------------------------------------------------------------
 Comparing files: stress and stress.ref
                             3  number(s) differ.
       Max diff.:   0.12000000000000011     
  (at row number:            4  column number:            1 )
       Tolerance:   0.10000000000000001

We are using the following Optarch settings: Intel: -axAVX2 -mavx2
Maybe if somebody else could check that?

adding easyconfigs: VASP-6.6.0-foss-2025a.eb

cc28dcd

smoors added the update label Apr 28, 2026

github-actions Bot added 2025a issues & PRs related to 2025a common toolchains manual_download Sources require manual download labels Apr 28, 2026

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{phys}[foss/2025a] VASP v6.6.0#25863

{phys}[foss/2025a] VASP v6.6.0#25863
smoors wants to merge 1 commit into
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smoors commented Apr 28, 2026

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smoors commented Apr 28, 2026

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github-actions Bot commented Apr 28, 2026

Updated software VASP-6.6.0-foss-2025a.eb

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smoors commented Apr 28, 2026

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sassy-crick commented Jun 3, 2026

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sassy-crick commented Jun 4, 2026

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Updated software `VASP-6.6.0-foss-2025a.eb`