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apply special treatment for fix colvars/kk as suggested by @stanmoore1
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akohlmey committed Nov 16, 2024
1 parent b3f88da commit f7b87a2
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Showing 3 changed files with 12 additions and 6 deletions.
2 changes: 1 addition & 1 deletion doc/src/Commands_fix.rst
Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ OPT.
* :doc:`brownian/sphere <fix_brownian>`
* :doc:`charge/regulation <fix_charge_regulation>`
* :doc:`cmap (k) <fix_cmap>`
* :doc:`colvars (k) <fix_colvars>`
* :doc:`colvars <fix_colvars>`
* :doc:`controller <fix_controller>`
* :doc:`damping/cundall <fix_damping_cundall>`
* :doc:`deform (k) <fix_deform>`
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7 changes: 6 additions & 1 deletion doc/src/fix_colvars.rst
Original file line number Diff line number Diff line change
Expand Up @@ -123,7 +123,12 @@ that will be used in the colvars module.

----------

.. include:: accel_styles.rst
.. note::

Fix colvars/kk is not really ported to KOKKOS, since the colvars
library has not been ported to KOKKOS. It merely has some
optimizations to reduce the data transfers between host and device
for KOKKOS with GPUs.

----------

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9 changes: 5 additions & 4 deletions doc/utils/check-styles.py
Original file line number Diff line number Diff line change
Expand Up @@ -73,8 +73,6 @@
opt = re.compile("(.+)/opt\\s*$")
removed = re.compile("(.*)Deprecated$")

accel_pattern = re.compile(r"^.. include::\s+accel_styles.rst$")

def require_accel_include(path):
found = False
needs = False
Expand All @@ -94,6 +92,7 @@ def require_accel_include(path):
if kokkos.match(line): needs = True
if intel.match(line): needs = True
if opt.match(line): needs = True
if path == "src/fix_colvars.rst": needs = False
m = cmd_pattern.match(line)
if m:
if gpu.match(line): needs = True
Expand Down Expand Up @@ -167,7 +166,9 @@ def check_style(filename, dirname, pattern, styles, name, suffix=False, skip=set
# known undocumented aliases we need to skip
if c in skip: continue
s = c
if suffix: s = add_suffix(styles, c)
if suffix:
s = add_suffix(styles, c)
if s == 'colvars (k)' : continue
if not s in matches:
if not styles[c]['removed']:
print(f"{name} style entry {s} is missing or incomplete in {filename}")
Expand Down Expand Up @@ -300,7 +301,7 @@ def check_style_index(name, styles, index, skip=[]):
print("Total number of style index entries:", total_index)

skip_angle = ('sdk')
skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species', 'pimd')
skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species', 'pimd', 'colvars/kk')
skip_pair = ('meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm')
skip_compute = ('pressure/cylinder')

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