Memory units (#293)

* Updated the e-ph plotting script

* Make use of decorators for band structures

* Modified EventReport.stat to allow for paths that are not found on the local machine.

* Clean up of old stuff.

* Update of memory units. Tests fixing.

* Making it possible to use older versions of pymatgen as well.

* Typo.

abipy/abilab.py

@@ -544,7 +544,7 @@ def install_config_files(workdir: Optional[str] = None, force_reinstall: Optiona
          num_nodes: 1
          sockets_per_node: 1
          cores_per_socket: 2
-         mem_per_node: 4 Gb
+         mem_per_node: 4 GB
 """
 
     # Write configuration files.

abipy/core/mixins.py

@@ -575,12 +575,12 @@ def dump(self, filepath: str) -> str:
 
 
 _ABBREVS = [
-    (1 << 50, 'Pb'),
-    (1 << 40, 'Tb'),
-    (1 << 30, 'Gb'),
-    (1 << 20, 'Mb'),
-    (1 << 10, 'kb'),
-    (1, 'b'),
+    (1 << 50, 'PB'),
+    (1 << 40, 'TB'),
+    (1 << 30, 'GB'),
+    (1 << 20, 'MB'),
+    (1 << 10, 'kB'),
+    (1, 'B'),
 ]
 
 

abipy/data/managers/dragon1_manager.yml

@@ -3,7 +3,7 @@ hardware: &hardware
    num_nodes: 26
    sockets_per_node: 2
    cores_per_socket: 8
-   mem_per_node: 112Gb
+   mem_per_node: 112GB
 
 job: &job
     mpi_runner: mpirun

abipy/data/managers/gmac_manager.yml

@@ -16,7 +16,7 @@ qadapters:
          num_nodes: 1
          sockets_per_node: 1
          cores_per_socket: 2
-         mem_per_node: 4 Gb
+         mem_per_node: 4 GB
          # Optional
          #condition: {"$eq": {omp_threads: 2}}
 

abipy/data/managers/hercules_manager.yml

@@ -3,7 +3,7 @@ hardware: &hardware
    num_nodes: 65
    sockets_per_node: 2
    cores_per_socket: 8
-   mem_per_node: 54Gb
+   mem_per_node: 54GB
 
 job: &job
     mpi_runner: mpirun

abipy/data/managers/hmem_manager.yml

@@ -4,19 +4,19 @@ high: &high
    num_nodes: 2
    sockets_per_node: 4
    cores_per_socket: 12
-   mem_per_node: 512Gb
+   mem_per_node: 512GB
 
 middle: &middle
    num_nodes: 7
    sockets_per_node: 4
    cores_per_socket: 12
-   mem_per_node: 256Gb
+   mem_per_node: 256GB
 
 low: &low
    num_nodes: 7
    sockets_per_node: 4
    cores_per_socket: 12
-   mem_per_node: 128Gb
+   mem_per_node: 128GB
 
 job: &job
     mpi_runner: mpirun

abipy/data/managers/juqueen_manager.yml

@@ -2,7 +2,7 @@ batch: &batch
    num_nodes: 128
    sockets_per_node: 1
    cores_per_socket: 16
-   mem_per_node: 128Gb
+   mem_per_node: 128GB
 
 job: &job
     mpi_runner: runjob
@@ -48,7 +48,7 @@ qadapters:
        num_nodes: 1
        sockets_per_node: 1
        cores_per_socket: 1
-       mem_per_node: 12Gb
+       mem_per_node: 12GB
     job:
         #mpi_runner: runjob
         shell_env:

abipy/data/managers/jureca_manager.yml

@@ -5,13 +5,13 @@ devel: &devel
    num_nodes: 8
    sockets_per_node: 2
    cores_per_socket: 12
-   mem_per_node: 128Gb
+   mem_per_node: 128GB
 
 batch: &batch
    num_nodes: 128
    sockets_per_node: 2
    cores_per_socket: 12
-   mem_per_node: 128Gb
+   mem_per_node: 128GB
 
 job: &job
     # mpirun is not available on jureca.

abipy/data/managers/lemaitre2_manager.yml

@@ -3,7 +3,7 @@ hardware: &hardware
    num_nodes: 112
    sockets_per_node: 2
    cores_per_socket: 6
-   mem_per_node: 48Gb
+   mem_per_node: 48GB
 
 job: &job
     mpi_runner: mpirun

abipy/data/managers/lemaitre3_manager.yml

@@ -5,7 +5,7 @@ hardware: &hardware
    num_nodes: 80
    sockets_per_node: 2
    cores_per_socket: 12
-   mem_per_node: 95Gb
+   mem_per_node: 95GB
 
 job: &job
     mpi_runner: mpirun

abipy/data/managers/lumi_manager.yml

@@ -5,7 +5,7 @@ hardware: &hardware
   num_nodes: 1376
   sockets_per_node: 2
   cores_per_socket: 64
-  mem_per_node: 256Gb
+  mem_per_node: 256GB
 
 job: &job
   mpi_runner: srun

abipy/data/managers/manneback_manager.yml

@@ -3,19 +3,19 @@ Def: &Def
    num_nodes: 672
    sockets_per_node: 2
    cores_per_socket: 4
-   mem_per_node: 24 Gb
+   mem_per_node: 24 GB
 
 ObanAMD: &ObanAMD
    num_nodes: 6
    sockets_per_node: 4
    cores_per_socket: 8
-   mem_per_node: 128 Gb
+   mem_per_node: 128 GB
 
 ObanIntel: &ObanIntel
    num_nodes: 3
    sockets_per_node: 4
    cores_per_socket: 8
-   mem_per_node: 256 Gb
+   mem_per_node: 256 GB
 
 # Environment, modules, and parameters used to launch jobs.
 job: &job

abipy/data/managers/nic4_manager.yml

@@ -3,7 +3,7 @@ hardware: &hardware
    num_nodes: 120
    sockets_per_node: 2
    cores_per_socket: 8
-   mem_per_node: 64Gb
+   mem_per_node: 64GB
 
 job: &job
     mpi_runner: "mpirun"

abipy/data/managers/shell_manager.yml

@@ -15,4 +15,4 @@ qadapters:
          num_nodes: 1
          sockets_per_node: 1
          cores_per_socket: 2
-         mem_per_node: 4 Gb
+         mem_per_node: 4 GB

abipy/data/managers/shell_nompi_manager.yml

@@ -15,4 +15,4 @@ qadapters:
          num_nodes: 1
          sockets_per_node: 1
          cores_per_socket: 2
-         mem_per_node: 4 Gb
+         mem_per_node: 4 GB

abipy/data/managers/travis_manager.yml

@@ -16,4 +16,4 @@ qadapters:
          num_nodes: 1
          sockets_per_node: 1
          cores_per_socket: 2
-         mem_per_node: 4 Gb
+         mem_per_node: 4 GB

abipy/data/managers/ubu_manager.yml

@@ -17,4 +17,4 @@ qadapters:
          num_nodes: 1
          sockets_per_node: 1
          cores_per_socket: 24
-         mem_per_node: 4 Gb
+         mem_per_node: 4 GB

abipy/data/managers/vega_manager.yml

@@ -3,7 +3,7 @@ hardware: &hardware
    num_nodes: 44
    sockets_per_node: 4
    cores_per_socket: 16
-   mem_per_node: 256Gb
+   mem_per_node: 256GB
 
 job: &job
     mpi_runner: mpirun

abipy/data/managers/viper_manager.yml

@@ -2,7 +2,7 @@ hardware: &hardware
    num_nodes: 1
    sockets_per_node: 2
    cores_per_socket: 4
-   mem_per_node: 32Gb
+   mem_per_node: 32GB
 
 job: &job
     mpi_runner: ~/bin/mpirun.openmpi

abipy/data/managers/zenobe_manager.yml

@@ -3,13 +3,13 @@ westmere: &westmere
    num_nodes: 274
    sockets_per_node: 2
    cores_per_socket: 6
-   mem_per_node: 24 Gb
+   mem_per_node: 24 GB
 
 ivybridge: &ivybridge
    num_nodes: 342
    sockets_per_node: 2
    cores_per_socket: 12
-   mem_per_node: 64 Gb
+   mem_per_node: 64 GB
 
 # Environment, modules, and parameters used to launch jobs.
 job: &job

abipy/electrons/arpes.py

@@ -36,7 +36,7 @@ def model_from_ebands(cls, ebands, tmesh=(0, 300, 600), poorman_polaron=False):
         #aw: [nwr, ntemp, max_nbcalc, nkcalc, nsppol] array
         #aw_meshes: [max_nbcalc, nkcalc, nsppol] array with energy mesh in eV
         from abipy.tools.numtools import lorentzian
-        try :
+        try:
             from scipy.integrate import cumulative_trapezoid as cumtrapz
         except ImportError:
             from scipy.integrate import cumtrapz

abipy/electrons/lobster.py

@@ -771,7 +771,9 @@ def plot(self, ax=None, **kwargs) -> Figure:
         """Barplot with average values."""
         ax, fig, plt = get_ax_fig_plt(ax=ax)
         import seaborn as sns
-        sns.barplot(x="average", y="pair", hue="spin", data=self.dataframe, ax=ax)
+        df = self.dataframe.copy()
+        df["pair"] = df["type0"] + "-" + df["type1"]
+        sns.barplot(x="average", y="pair", hue="spin", data=df, ax=ax)
         return fig
 
     def yield_figs(self, **kwargs):  # pragma: no cover

abipy/flowtk/flows.py

@@ -30,6 +30,7 @@
 from monty.termcolor import cprint, colored, cprint_map, get_terminal_size
 from monty.inspect import find_top_pyfile
 from monty.json import MSONable
+from pymatgen.core.units import Memory, UnitError
 from abipy.tools.iotools import AtomicFile
 from abipy.tools.serialization import pmg_pickle_load, pmg_pickle_dump, pmg_serialize
 from abipy.tools.typing import Figure, TYPE_CHECKING
@@ -1290,8 +1291,12 @@ def show_status(self, return_df=False, **kwargs):
                 if report is not None:
                     events = '{:>4}|{:>3}'.format(*map(str, (report.num_warnings, report.num_comments)))
 
-                para_info = '{:>4}|{:>3}|{:>3}'.format(*map(str, (
-                   task.mpi_procs, task.omp_threads, "%.1f" % task.mem_per_proc.to("Gb"))))
+                try:
+                    para_info = '{:>4}|{:>3}|{:>3}'.format(*map(str, (
+                        task.mpi_procs, task.omp_threads, "%.1f" % task.mem_per_proc.to("GB"))))
+                except (KeyError, UnitError):
+                    para_info = '{:>4}|{:>3}|{:>3}'.format(*map(str, (
+                       task.mpi_procs, task.omp_threads, "%.1f" % task.mem_per_proc.to("Gb"))))
 
                 task_info = list(map(str, [task.__class__.__name__,
                                  (task.num_launches, task.num_restarts, task.num_corrections), stime, task.node_id]))
@@ -2478,6 +2483,94 @@ def make_light_tarfile(self, name=None):
         name = os.path.basename(self.workdir) + "-light.tar.gz" if name is None else name
         return self.make_tarfile(name=name, exclude_dirs=["outdata", "indata", "tmpdata"])
 
+    def make_tarfile(self, name=None, max_filesize=None, exclude_exts=None, exclude_dirs=None, verbose=0, **kwargs):
+        """
+        Create a tarball file.
+
+        Args:
+            name: Name of the tarball file. Set to os.path.basename(`flow.workdir`) + "tar.gz"` if name is None.
+            max_filesize (int or string with unit): a file is included in the tar file if its size <= max_filesize
+                Can be specified in bytes e.g. `max_files=1024` or with a string with unit e.g. `max_filesize="1 MB"`.
+                No check is done if max_filesize is None.
+            exclude_exts: List of file extensions to be excluded from the tar file.
+            exclude_dirs: List of directory basenames to be excluded.
+            verbose (int): Verbosity level.
+            kwargs: keyword arguments passed to the :class:`TarFile` constructor.
+
+        Returns: The name of the tarfile.
+        """
+        def any2bytes(s):
+            """Convert string or number to memory in bytes."""
+            if is_string(s):
+                try:
+                    # latest pymatgen version (as of july 2024)
+                    mem = int(Memory.from_str(s.upper()).to("B"))
+                except (KeyError, UnitError):  # For backward compatibility with older pymatgen versions
+                    try:
+                        mem = int(Memory.from_str(s.replace("B", "b")).to("b"))
+                    except AttributeError:  # For even older pymatgen versions
+                        mem = int(Memory.from_string(s.replace("B", "b")).to("b"))
+                return mem
+            else:
+                return int(s)
+
+        if max_filesize is not None:
+            max_filesize = any2bytes(max_filesize)
+
+        if exclude_exts:
+            # Add/remove ".nc" so that we can simply pass "GSR" instead of "GSR.nc"
+            # Moreover this trick allows one to treat WFK.nc and WFK file on the same footing.
+            exts = []
+            for e in list_strings(exclude_exts):
+                exts.append(e)
+                if e.endswith(".nc"):
+                    exts.append(e.replace(".nc", ""))
+                else:
+                    exts.append(e + ".nc")
+            exclude_exts = exts
+
+        def filter(tarinfo):
+            """
+            Function that takes a TarInfo object argument and returns the changed TarInfo object.
+            If it instead returns None the TarInfo object will be excluded from the archive.
+            """
+            # Skip links.
+            if tarinfo.issym() or tarinfo.islnk():
+                if verbose: print("Excluding link: %s" % tarinfo.name)
+                return None
+
+            # Check size in bytes
+            if max_filesize is not None and tarinfo.size > max_filesize:
+                if verbose: print("Excluding %s due to max_filesize" % tarinfo.name)
+                return None
+
+            # Filter filenames.
+            if exclude_exts and any(tarinfo.name.endswith(ext) for ext in exclude_exts):
+                if verbose: print("Excluding %s due to extension" % tarinfo.name)
+                return None
+
+            # Exlude directories (use dir basenames).
+            if exclude_dirs and any(dir_name in exclude_dirs for dir_name in tarinfo.name.split(os.path.sep)):
+                if verbose: print("Excluding %s due to exclude_dirs" % tarinfo.name)
+                return None
+
+            return tarinfo
+
+        back = os.getcwd()
+        os.chdir(os.path.join(self.workdir, ".."))
+
+        import tarfile
+        name = os.path.basename(self.workdir) + ".tar.gz" if name is None else name
+        with tarfile.open(name=name, mode='w:gz', **kwargs) as tar:
+            tar.add(os.path.basename(self.workdir), arcname=None, recursive=True, filter=filter)
+
+            # Add the script used to generate the flow.
+            if self.pyfile is not None and os.path.exists(self.pyfile):
+                tar.add(self.pyfile)
+
+        os.chdir(back)
+        return name
+
     def explain(self, what="all", nids=None, verbose=0) -> str:
         """
         Return string with the docstrings of the works/tasks in the Flow grouped by class.