11 Commits

Author SHA1 Message Date
Ric
8176f5c962 Fail CI builds on compiler warnings + some fixes (#6675)
* enable Werror on Mac and Linux

* do not fail on boost multiprecision pessimizing move

* fix eigen array_bounds warning

* Fix unused arg in Rascal MCS

* fix range-loop-construct warning in Rascal MCES

* fix sign mismatched comparison

* drop unused lambda capture

* allow FMCS timeout test more time under Debug (not a warning!)

* fix fwd declaration of struct RascalClusterOptions

* fix deallocator mismatch

* fix two minor leaks

* fix a real leak

* more minor leaks

* fix another real leak, plus some potential ones

* fix std::move preventing copy ellision

* allow longer run time for debug builds

* make maxBondMatchPairs and getLargestFragSize unsigned int

* make snake case camel case

* update to current master, fix new warnings

* update again and more fixes

* add #include <optional>

* fix char array deallocation

* update and fixes in Marvin writer

* unsigned int

* more copy ellision fixes

* more copy ellision fixes, and typos

* and some more
2023-09-02 04:38:45 +02:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Greg Landrum
636a0f6e69 Cleanup a bunch of compiler warnings (#1697)
* remove a bunch of compiler warnings

* remove some more warnings on windows (there are still plenty to go...)
2017-12-22 12:59:52 +01:00
Greg Landrum
1efa8e696e another clang-format run 2017-10-12 06:42:15 +02:00
Greg Landrum
f94e277856 another pass of clang modernize 2017-10-12 06:35:51 +02:00
Greg Landrum
a7f7472cdb fix a conversion problem noticed during review 2017-04-22 17:21:54 +02:00
Greg Landrum
915cf08faa run clang-format with c++-11 style over that 2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Greg Landrum
559b482296 only use boost::multiprecision when it is installed (#1161) 2016-11-11 07:23:37 -05:00
Brian Kelley
fa89438358 Dev/reaction enumeration (#1111)
* Adds C++ Enumeration Engine to the RDKit

* Adds Sanitization helpers, wrappers and tests

* Clang format

* Remove unused enumerationStateOnly flag

* Fixes docStrings to current API

* Adds doc strings

* Removes RGroupPosition, adds getPosition to EnumerationBase

* Fixes readability.

* Adds EnumerateLibraryBase::reset and getReaction

* Added getReagents method to EnumerateLibrary

* Make the tests have the same naming

* Need to save the initial state for resetting.

* Stupid case-insensitive file systems

* Moves ResetState to EnumerateLibraryBase

* Adds removeNonmatchingReagents helper

* Renames currentPosition to getPosition

* Adds Enumeration Toolkit tutorial

* Fixes Python3 serialization and enumerators

* Verified to run on python2 and 3

* Fixes integer issues on windows

* The number of enumeration should be unsigned.

* Adds deserialization constructor

* Moves boost_serialization to the end

* Deprecates Clone in favor of copy

* Update tests to use copy.copy not Clone

* Move RGROUPS and BBS into an EnumerationTypes namespace

* Make sure old pickles work

* Adds pickle for backwards compatibility

* Moves to uint64_t from size_t for public api

* Whups, accidentally used the binary archiver.

* Commits boost 1.55 serialization

* Makes serialization turnoffable Like Filter Catalog

* Fixes tests when serialization not available.  Adds more enumeration strategy tests

* Fixes a syntax error on some versions of python

* Fixes sanitizeRxn to actually make proper RGroup atoms

* Updates SanitizeRXN python API

* Updates Enumeration API to a parameter class - fixes reagent removal

* Adds a mess of tests

* Change stats to return a string.

* Exposes EvenPairSamplingStrategy Stats to python

* Fixes a crash bug in SanitizeRxn

* Adds better testing of the even pair sampling

* Fixes namespace

* One more try to fix gcc

* Enum classes are c++11 and a microsoft extension.

* Fix typo

* Fixes np.median for python3

* Fixes atom iterators

* Adds virtual tags to derived virtual functions (for clarity)

* Fixes size comparison issues

* Adds doc string

* Small cleanup (has no effect since flags aren’t used)

* fixes crash bug on windows

* get the tests working on windows

* Updates tutorial

* Adds Glare implementation to Contrib
2016-11-05 14:42:52 +01:00