generate version from the source files for LAMMPS when using software-commit

easybuild/easyblocks/l/lammps.py

@@ -43,7 +43,7 @@
 from easybuild.framework.easyconfig import CUSTOM, MANDATORY
 from easybuild.tools.build_log import EasyBuildError, print_warning, print_msg
 from easybuild.tools.config import build_option
-from easybuild.tools.filetools import copy_dir, mkdir
+from easybuild.tools.filetools import copy_dir, copy_file, mkdir, read_file
 from easybuild.tools.modules import get_software_root, get_software_version
 from easybuild.tools.run import run_shell_cmd
 from easybuild.tools.systemtools import AARCH64, get_cpu_architecture, get_shared_lib_ext
@@ -159,11 +159,8 @@
 _log = fancylogger.getLogger('easyblocks.lammps')
 
 
-def translate_lammps_version(version):
+def translate_lammps_version(version, path=None):
     """Translate the LAMMPS version into something that can be used in a comparison"""
-    items = [x for x in re.split('(\\d+)', version) if x]
-    if len(items) < 3:
-        raise ValueError("Version %s does not have (at least) 3 elements" % version)
     month_map = {
        "JAN": '01',
        "FEB": '02',
@@ -178,7 +175,26 @@ def translate_lammps_version(version):
        "NOV": '11',
        "DEC": '12'
     }
-    return '.'.join([items[2], month_map[items[1].upper()], '%02d' % int(items[0])])
+    items = [x for x in re.split('(\\d+)', version) if x]
+
+    try:
+        return '.'.join([items[2], month_map[items[1].upper()], '%02d' % int(items[0])])
+    except (IndexError, KeyError):
+        # avoid failing miserably under --module-only --force
+        if path and os.path.exists(path) and os.listdir(path):
+            version_file = os.path.join(path, 'src', 'version.h')
+            if os.path.exists(version_file):
+                txt = read_file(os.path.join(path, 'src', 'version.h'))
+                result = re.search(r'(?<=LAMMPS_VERSION ")\d+ \S+ \d+', txt)
+                if result:
+                    day, month, year = result.group().split(' ')
+                else:
+                    raise EasyBuildError(f"Failed to parse LAMMPS version: '{txt}'")
+                return '.'.join([year, month_map[month.upper()], '%02d' % int(day)])
+            else:
+                raise EasyBuildError(f"Expected to find version file at {version_file}, but it doesn't exist")
+        else:
+            raise ValueError("LAMMPS version {version} cannot be translated")
 
 
 class EB_LAMMPS(CMakeMake):
@@ -194,28 +210,23 @@ def __init__(self, *args, **kwargs):
         cuda_toolchain = hasattr(self.toolchain, 'COMPILER_CUDA_FAMILY')
         self.cuda = cuda_dep or cuda_toolchain
 
-        # version 1.3.2 is used in the test suite to check easyblock can be initialised
-        if self.version != '1.3.2':
-            self.cur_version = translate_lammps_version(self.version)
-        else:
-            self.cur_version = self.version
-        self.ref_version = translate_lammps_version(ref_version)
+        self.cur_version = None
 
-        self.pkg_prefix = 'PKG_'
-        if LooseVersion(self.cur_version) >= LooseVersion(self.ref_version):
-            self.pkg_user_prefix = self.pkg_prefix
-        else:
-            self.pkg_user_prefix = self.pkg_prefix + 'USER-'
+    def update_kokkos_cpu_mapping(self):
+        """
+        Update mapping to Kokkos CPU targets based on LAMMPS version
+        """
+        if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('31Mar2017')):
+            self.kokkos_cpu_mapping['neoverse_n1'] = 'ARMV81'
+            self.kokkos_cpu_mapping['neoverse_v1'] = 'ARMV81'
 
-        if LooseVersion(self.cur_version) >= LooseVersion(self.ref_version):
-            self.kokkos_prefix = 'Kokkos'
-        else:
-            self.kokkos_prefix = 'KOKKOS'
-            for cc in KOKKOS_GPU_ARCH_TABLE.keys():
-                KOKKOS_GPU_ARCH_TABLE[cc] = KOKKOS_GPU_ARCH_TABLE[cc].lower().title()
+        if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('21sep2021')):
+            self.kokkos_cpu_mapping['a64fx'] = 'A64FX'
+            self.kokkos_cpu_mapping['zen4'] = 'ZEN3'
 
-        self.kokkos_cpu_mapping = copy.deepcopy(KOKKOS_CPU_MAPPING)
-        self.update_kokkos_cpu_mapping()
+        if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('2Aug2023')):
+            self.kokkos_cpu_mapping['icelake'] = 'ICX'
+            self.kokkos_cpu_mapping['sapphirerapids'] = 'SPR'
 
     @staticmethod
     def extra_options(**kwargs):
@@ -231,23 +242,36 @@ def extra_options(**kwargs):
         extra_vars['separate_build_dir'][0] = True
         return extra_vars
 
-    def update_kokkos_cpu_mapping(self):
+    def prepare_step(self, *args, **kwargs):
+        """Custom prepare step for LAMMPS."""
+        super().prepare_step(*args, **kwargs)
 
-        if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('31Mar2017')):
-            self.kokkos_cpu_mapping['neoverse_n1'] = 'ARMV81'
-            self.kokkos_cpu_mapping['neoverse_v1'] = 'ARMV81'
+        # version 1.3.2 is used in the test suite to check easyblock can be initialised
+        if self.version != '1.3.2':
+            # take into account that build directory may not be available (in case of --module-only)
+            if os.path.exists(self.start_dir) and os.listdir(self.start_dir):
+                self.cur_version = translate_lammps_version(self.version, path=self.start_dir)
+            else:
+                self.cur_version = translate_lammps_version(self.version, path=self.installdir)
+        else:
+            self.cur_version = self.version
+        self.ref_version = translate_lammps_version(ref_version)
 
-        if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('21sep2021')):
-            self.kokkos_cpu_mapping['a64fx'] = 'A64FX'
-            self.kokkos_cpu_mapping['zen4'] = 'ZEN3'
+        self.pkg_prefix = 'PKG_'
+        if LooseVersion(self.cur_version) >= LooseVersion(self.ref_version):
+            self.pkg_user_prefix = self.pkg_prefix
+        else:
+            self.pkg_user_prefix = self.pkg_prefix + 'USER-'
 
-        if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('2Aug2023')):
-            self.kokkos_cpu_mapping['icelake'] = 'ICX'
-            self.kokkos_cpu_mapping['sapphirerapids'] = 'SPR'
+        if LooseVersion(self.cur_version) >= LooseVersion(self.ref_version):
+            self.kokkos_prefix = 'Kokkos'
+        else:
+            self.kokkos_prefix = 'KOKKOS'
+            for cc in KOKKOS_GPU_ARCH_TABLE.keys():
+                KOKKOS_GPU_ARCH_TABLE[cc] = KOKKOS_GPU_ARCH_TABLE[cc].lower().title()
 
-    def prepare_step(self, *args, **kwargs):
-        """Custom prepare step for LAMMPS."""
-        super().prepare_step(*args, **kwargs)
+        self.kokkos_cpu_mapping = copy.deepcopy(KOKKOS_CPU_MAPPING)
+        self.update_kokkos_cpu_mapping()
 
         # Unset LIBS when using both KOKKOS and CUDA - it will mix lib paths otherwise
         if self.cfg['kokkos'] and self.cuda:
@@ -464,12 +488,20 @@ def configure_step(self, **kwargs):
     def install_step(self):
         """Install LAMMPS and examples/potentials."""
         super().install_step()
+
+        # Copy LICENSE and version file so these can be used with `--module-only`
+        version_file = os.path.join(self.start_dir, 'src', 'version.h')
+        copy_file(version_file, os.path.join(self.installdir, 'src', 'version.h'))
+        license_file = os.path.join(self.start_dir, 'LICENSE')
+        copy_file(license_file, os.path.join(self.installdir, 'LICENSE'))
+
         # Copy over the examples so we can repeat the sanity check
         # (some symlinks may be broken)
         examples_dir = os.path.join(self.start_dir, 'examples')
         copy_dir(examples_dir, os.path.join(self.installdir, 'examples'), symlinks=True)
         potentials_dir = os.path.join(self.start_dir, 'potentials')
         copy_dir(potentials_dir, os.path.join(self.installdir, 'potentials'))
+
         if LooseVersion(self.cur_version) >= LooseVersion(translate_lammps_version('2Aug2023')):
             # From ver 2Aug2023:
             # "make install in a CMake based installation will no longer install
@@ -500,6 +532,10 @@ def install_step(self):
     def sanity_check_step(self, *args, **kwargs):
         """Run custom sanity checks for LAMMPS files, dirs and commands."""
 
+        # Set cur_version when running --sanity-check-only
+        if self.cur_version is None:
+            self.cur_version = translate_lammps_version(self.version, path=self.installdir)
+
         # Output files need to go somewhere (and has to work for --module-only as well)
         execution_dir = tempfile.mkdtemp()
 

test/easyblocks/easyblock_specific.py

@@ -40,6 +40,7 @@
 
 import easybuild.tools.options as eboptions
 import easybuild.easyblocks.generic.pythonpackage as pythonpackage
+import easybuild.easyblocks.l.lammps as lammps
 import easybuild.easyblocks.p.python as python
 from easybuild.base.testing import TestCase
 from easybuild.easyblocks.generic.cmakemake import det_cmake_version
@@ -463,6 +464,28 @@ def test_symlink_dist_site_packages(self):
         self.assertTrue(os.path.isdir(lib64_site_path))
         self.assertFalse(os.path.islink(lib64_site_path))
 
+    def test_translate_lammps_version(self):
+        """Test translate_lammps_version function from LAMMPS easyblock"""
+        lammps_versions = {
+            '23Jun2022': '2022.06.23',
+            '2Aug2023_update2': '2023.08.02',
+            '29Aug2024': '2024.08.29',
+            '29Aug2024_update2': '2024.08.29',
+            '28Oct2024': '2024.10.28',
+        }
+        for key in lammps_versions:
+            self.assertEqual(lammps.translate_lammps_version(key), lammps_versions[key])
+
+        version_file = os.path.join(self.tmpdir, 'src', 'version.h')
+        version_txt = '\n'.join([
+            '#define LAMMPS_VERSION "2 Apr 2025"',
+            '#define LAMMPS_UPDATE "Development"',
+        ])
+        write_file(version_file, version_txt)
+
+        self.assertEqual(lammps.translate_lammps_version('d3adb33f', path=self.tmpdir), '2025.04.02')
+        self.assertEqual(lammps.translate_lammps_version('devel', path=self.tmpdir), '2025.04.02')
+
 
 def suite():
     """Return all easyblock-specific tests."""