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apply special treatment for fix colvars/kk as suggested by @stanmoore1

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This commit is contained in:
Axel Kohlmeyer
2024-11-16 11:14:18 -05:00
parent b3f88da939
commit f7b87a21c7
3 changed files with 12 additions and 6 deletions
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2
doc/src/Commands_fix.rst
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@ -44,7 +44,7 @@ OPT.
* :doc:`brownian/sphere <fix_brownian>` * :doc:`brownian/sphere <fix_brownian>`
* :doc:`charge/regulation <fix_charge_regulation>` * :doc:`charge/regulation <fix_charge_regulation>`
* :doc:`cmap (k) <fix_cmap>` * :doc:`cmap (k) <fix_cmap>`
* :doc:`colvars (k) <fix_colvars>` * :doc:`colvars <fix_colvars>`
* :doc:`controller <fix_controller>` * :doc:`controller <fix_controller>`
* :doc:`damping/cundall <fix_damping_cundall>` * :doc:`damping/cundall <fix_damping_cundall>`
* :doc:`deform (k) <fix_deform>` * :doc:`deform (k) <fix_deform>`

7
doc/src/fix_colvars.rst
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@ -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.
---------- ----------

9
doc/utils/check-styles.py
View File

@ -73,8 +73,6 @@ omp = re.compile("(.+)/omp\\s*$")
opt = re.compile("(.+)/opt\\s*$") opt = re.compile("(.+)/opt\\s*$")
removed = re.compile("(.*)Deprecated$") removed = re.compile("(.*)Deprecated$")
accel_pattern = re.compile(r"^.. include::\s+accel_styles.rst$")
def require_accel_include(path): def require_accel_include(path):
found = False found = False
needs = False needs = False
@ -94,6 +92,7 @@ def require_accel_include(path):
if kokkos.match(line): needs = True if kokkos.match(line): needs = True
if intel.match(line): needs = True if intel.match(line): needs = True
if opt.match(line): needs = True if opt.match(line): needs = True
if path == "src/fix_colvars.rst": needs = False
m = cmd_pattern.match(line) m = cmd_pattern.match(line)
if m: if m:
if gpu.match(line): needs = True if gpu.match(line): needs = True
@ -167,7 +166,9 @@ def check_style(filename, dirname, pattern, styles, name, suffix=False, skip=set
# known undocumented aliases we need to skip # known undocumented aliases we need to skip
if c in skip: continue if c in skip: continue
s = c 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 s in matches:
if not styles[c]['removed']: if not styles[c]['removed']:
print(f"{name} style entry {s} is missing or incomplete in {filename}") print(f"{name} style entry {s} is missing or incomplete in {filename}")
@ -300,7 +301,7 @@ for command_type, entries in index.items():
print("Total number of style index entries:", total_index) print("Total number of style index entries:", total_index)
skip_angle = ('sdk') 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_pair = ('meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm')
skip_compute = ('pressure/cylinder') skip_compute = ('pressure/cylinder')