v0.9.7

abipy/abio/abivar_database/variables_abinit.py

@@ -313,10 +313,10 @@
 
 !!! note
 
-    Note that this variable is only used when running **ground-state calculations** in parallel with MPI.
+    Note that this variable is only used when running **ground-state calculations** in parallel with MPI ([[optdriver]]=1).
     Other [[optdriver]] runlevels implement different MPI algorithms that rely on other input variables that are
-    not automatically set by [[autoparal]]. Please consult the [[tutorial:paral_mbt|tutorial on parallelism for Many-Body Perturbation Theory]] to learn how
-    to run beyond-GS calculations with MPI.
+    not automatically set by [[autoparal]]. For example, consult the [[tutorial:paral_mbt|tutorial on parallelism for Many-Body Perturbation Theory]] to learn how
+    to run beyond-GS calculations with MPI. Other tutorials on parallelism are also available.
 
 Given a total number of processors, ABINIT can find a suitable distribution that fill (when possible)
 all the different levels of parallelization. ABINIT can also determine optimal
@@ -6101,8 +6101,8 @@
     varset="paral",
     vartype="integer",
     topics=['parallelism_expert'],
-    dimensions=[5],
-    defaultval=[-1, -1, -1, -1, -1],
+    dimensions=[12],
+    defaultval=12*(-1),
     mnemonics="GPU: choice of DEVICES on one node",
     requires="[[gpu_option]] > 0 and [[CUDA]] (Nvidia GPU)",
     added_in_version="before_v9",
@@ -6116,19 +6116,19 @@
 
 Examples:
 
-  * 2 GPU devices per node, 4 MPI processes per node, **gpu_device** =[-1,-1,-1,-1,-1] (default):
+  * 2 GPU devices per node, 4 MPI processes per node, **gpu_device** = *-1 (default):
 MPI processes 0 and 2 use the best GPU card, MPI processes 1 and 3 use the
 slowest GPU card.
 
-  * 3 GPU devices per node, 5 MPI processes per node, **gpu_device** =[1,0,2,-1,-1]:
+  * 3 GPU devices per node, 5 MPI processes per node, **gpu_device** =[1,0,2,-1,-1, . . .]:
 MPI processes 0 and 3 use GPU card 1, MPI processes 1 and 4 use GPU card 0,
 MPI process 2 uses GPU card 2.
 
-  * 3 GPU devices per node, 5 MPI processes per node, **gpu_device** =[0,1,-1,-1,-1]:
+  * 3 GPU devices per node, 5 MPI processes per node, **gpu_device** =[0,1,-1,-1, . . .]:
 MPI processes 0, 2 and 4 use GPU card 0, MPI processes 1 and 3 use GPU card 1;
 the 3rd GPU card is not used.
 
-GPU card are numbered starting from 0; to get the GPU devices list, type
+GPU card are numbered starting from 0; to get the GPU devices list, type f.i. (Nvidia):
 "nvidia-smi" or "lspci | grep -i nvidia".
 """,
 ),
@@ -9943,7 +9943,7 @@
     abivarname="lambsig",
     varset="paw",
     vartype="real",
-    topics=['MagField_expert'],
+    topics=['NMR_basic','MagField_expert'],
     dimensions=['[[ntypat]]'],
     defaultval=MultipleValue(number=None, value=0),
     mnemonics="LAMB shielding SIGma",
@@ -13068,7 +13068,7 @@
     abivarname="nucdipmom",
     varset="gstate",
     vartype="real",
-    topics=['MagField_expert'],
+    topics=['NMR_basic','MagField_expert'],
     dimensions=[3, '[[natom]]'],
     defaultval=0.0,
     mnemonics="NUClear DIPole MOMents",
@@ -13792,7 +13792,7 @@
     abivarname="orbmag",
     varset="dfpt",
     vartype="integer",
-    topics=['MagField_expert'],
+    topics=['NMR_basic','MagField_expert'],
     dimensions="scalar",
     defaultval=0,
     mnemonics="ORBital MAGnetization",
@@ -13897,6 +13897,14 @@
     mnemonics="activate PARALelization over K-point, G-vectors and Bands",
     added_in_version="before_v9",
     text=r"""
+
+!!! note
+
+    Note that this variable is only used when running **ground-state calculations** in parallel with MPI ([[optdriver]]=1) (or GW Lanczos-Sternheimer [[optdriver]]=66, but this is very rare).
+    Other [[optdriver]] runlevels implement different MPI algorithms that rely on other input variables that are
+    not automatically set by [[autoparal]]. For example, consult the [[tutorial:paral_mbt|tutorial on parallelism for Many-Body Perturbation Theory]] to learn how
+    to run beyond-GS calculations with MPI. Other tutorials on parallelism are also available.
+
 **If paral_kgb is not explicitely put in the input file**, ABINIT
 automatically detects if the job has been sent in sequential or in parallel.
 In this last case, it detects the number of processors on which the job has
@@ -13912,7 +13920,7 @@
 components is activated (see [[np_spkpt]], [[npfft]] [[npband]] and possibly
 [[npspinor]]). With this parallelization, the work load is split over four
 levels of parallelization (three level of parallelisation (kpt-band-fft )+
-spin) The different communications almost occur along one dimension only.
+spin). The different communications almost occur along one dimension only.
 Require compilation option --enable-mpi="yes".
 
 HOWTO fix the number of processors along one level of parallelisation:
@@ -19662,6 +19670,7 @@
     vartype="real",
     topics=['SCFControl_basic'],
     dimensions="scalar",
+    mnemonics="TOLerance on the Wavefunction Residuals",
     defaultval=0.0,
     added_in_version="before_v9",
     text=r"""

abipy/abio/abivar_database/variables_anaddb.py

@@ -823,7 +823,8 @@
 3,5,7,9) The DDB files correspond to phonon calculations performed at
 different volumes (usually ± 1% of the equilibrium volume). The DDB files must
 be ordered according to the volume of the unit cell (the DDB with smallest
-volume comes first) and the volume increment must be constant. The code
+volume comes first) and the volume increment must be constant to a precision of
+better than 1 part in $10^4$. The code
 computes the derivative of the dynamical matrix wrt the volume using central finite difference.
 """,
     ),
@@ -839,7 +840,10 @@
         added_in_version="before_v9",
         text=r"""
 This variable defines the number of DDB files (read from [[anaddb:gruns_ddbs]])
-used for the calculation of the Gruneisen parameters.
+used for the calculation of the Gruneisen parameters. Note that computation of
+the Grunheisen parameters is currently incompatible with many other features of
+ANADDB, and so should be computed in a separate run from calculation of other
+possible responses.
 """,
     ),
 

abipy/abio/inputs.py

@@ -814,6 +814,7 @@ def escape(text):
                 for name in names:
                     value = vars[name]
                     if mnemonics and value is not None:
+                        print(f"{name=}")
                         app(escape("#### <" + var_database[name].mnemonics + ">"))
 
                     # Build variable, convert to string and append it

abipy/core/release.py

@@ -13,7 +13,7 @@
 # release.  'dev' as a _version_extra string means this is a development version
 _version_major = 0
 _version_minor = 9
-_version_micro = 6  # use '' for first of series, number for 1 and above
+_version_micro = 7  # use '' for first of series, number for 1 and above
 #_version_extra = 'dev'
 _version_extra = ''  # Uncomment this for full releases