apply special treatment for fix colvars/kk as suggested by @stanmoore1
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@ -44,7 +44,7 @@ OPT.
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* :doc:`brownian/sphere <fix_brownian>`
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* :doc:`charge/regulation <fix_charge_regulation>`
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* :doc:`cmap (k) <fix_cmap>`
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* :doc:`colvars (k) <fix_colvars>`
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* :doc:`colvars <fix_colvars>`
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* :doc:`controller <fix_controller>`
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* :doc:`damping/cundall <fix_damping_cundall>`
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* :doc:`deform (k) <fix_deform>`
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@ -123,7 +123,12 @@ that will be used in the colvars module.
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----------
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.. include:: accel_styles.rst
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.. note::
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Fix colvars/kk is not really ported to KOKKOS, since the colvars
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library has not been ported to KOKKOS. It merely has some
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optimizations to reduce the data transfers between host and device
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for KOKKOS with GPUs.
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----------
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@ -73,8 +73,6 @@ omp = re.compile("(.+)/omp\\s*$")
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opt = re.compile("(.+)/opt\\s*$")
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removed = re.compile("(.*)Deprecated$")
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accel_pattern = re.compile(r"^.. include::\s+accel_styles.rst$")
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def require_accel_include(path):
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found = False
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needs = False
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@ -94,6 +92,7 @@ def require_accel_include(path):
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if kokkos.match(line): needs = True
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if intel.match(line): needs = True
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if opt.match(line): needs = True
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if path == "src/fix_colvars.rst": needs = False
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m = cmd_pattern.match(line)
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if m:
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if gpu.match(line): needs = True
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@ -167,7 +166,9 @@ def check_style(filename, dirname, pattern, styles, name, suffix=False, skip=set
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# known undocumented aliases we need to skip
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if c in skip: continue
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s = c
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if suffix: s = add_suffix(styles, c)
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if suffix:
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s = add_suffix(styles, c)
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if s == 'colvars (k)' : continue
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if not s in matches:
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if not styles[c]['removed']:
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print(f"{name} style entry {s} is missing or incomplete in {filename}")
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@ -300,7 +301,7 @@ for command_type, entries in index.items():
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print("Total number of style index entries:", total_index)
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skip_angle = ('sdk')
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skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species', 'pimd')
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skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species', 'pimd', 'colvars/kk')
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skip_pair = ('meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm')
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skip_compute = ('pressure/cylinder')
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