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tsoc
openmm
Commits
6dfb6530
Commit
6dfb6530
authored
Aug 05, 2025
by
Evan Pretti
Browse files
Fix and update example readme, add openmm.org/development to URL check excludes
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3bbd3bb9
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.github/workflows/CI.yml
.github/workflows/CI.yml
+8
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examples/README.md
examples/README.md
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.github/workflows/CI.yml
View file @
6dfb6530
...
...
@@ -634,19 +634,19 @@ jobs:
shell
:
bash -l {0}
env
:
# Pipe-seperated list of domains to skip
SKIP_DOMAIN
:
support.amd.com|www.pnas.org|doi.org|commonfund.nih.gov
SKIP_DOMAIN
:
support.amd.com|www.pnas.org|doi.org|commonfund.nih.gov
|openmm.org/development
run
:
|
set +e
# Linkinator accepts regex for its --skip argument, so we
# should pre-process the domains into the relevant pattern
SKIP_REGEX=$(python -c "print(
'^(https?://)?([a-zA-Z0-9\-_.]+\.)?', # Optionally match protocol and subdomains
'(', # Open sub-pattern for domain names
'$SKIP_DOMAIN'.replace('.', '\.'),
# Escape out periods
')', # Close sub-pattern of domains
'(/.*)?$', # only match if this is the end of the domain name
sep='', # Concatenate the above strings exactly
end='' # No newline at end of print()
r
'^(https?://)?([a-zA-Z0-9\-_.]+\.)?', # Optionally match protocol and subdomains
'(',
# Open sub-pattern for domain names
'$SKIP_DOMAIN'.replace('.',
r
'\.'), # Escape out periods
')',
# Close sub-pattern of domains
'(/.*)?$',
# only match if this is the end of the domain name
sep='',
# Concatenate the above strings exactly
end=''
# No newline at end of print()
)")
for d in api-c++ api-python developerguide userguide; do
echo "::group:: Check ${d}"
...
...
examples/README.md
View file @
6dfb6530
...
...
@@ -15,6 +15,10 @@ reading from:
-
GROMACS format files (see
`python-examples/simulateGromacs.py`
)
-
PDB (Protein Data Bank) files (to be used with OpenMM-compatible force fields; see
`python-examples/simulatePdb.py`
)
These examples can also be found in the
[
Running Simulations chapter
](
https://docs.openmm.org/latest/userguide/application/02_running_sims.html
)
of the user guide, along with explanations of how they work.
### C++ API examples
The examples in
`cpp-examples`
demonstrate the use of OpenMM's C++ API, and also
...
...
@@ -25,4 +29,4 @@ show how to use its C and Fortran bindings. For more information, see
You can also find:
-
[
Extra utility scripts
](
extras/README.md
)
in
`extras`
-
A suite of benchmarks for OpenMM in
`
B
enchmarks`
-
A suite of benchmarks for OpenMM in
`
b
enchmarks`
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