Code

C binding of API#218

Code

Merged

godotalgorithm merged 30 commits intomainopenmopac/mopac:mainfrom bindc-apiopenmopac/mopac:bindc-apiCopy head branch name to clipboardNov 9, 2024

+1,942-450

Commits

Commits on Oct 23, 2024

• Switch MOPAC API to strict C binding

  godotalgorithm

  committed
  40151d3

• Create C header file to specify API

  godotalgorithm

  committed
  55d02bb

• Package API header in installer

  godotalgorithm

  committed
  189c891

• Implement create/destroy API subroutines

  godotalgorithm

  committed
  98b4bc9

Commits on Oct 24, 2024

• Create a Fortran header file

  godotalgorithm

  committed
  4bf8f5c

• Switch to memory management for C binding

  godotalgorithm

  committed
  3440aec

• Switch bond order matrix to 0-based indexing

  godotalgorithm

  committed
  b61aa6b

Commits on Oct 25, 2024

• Clean source up for compilability

  godotalgorithm

  committed
  66cb16f

Commits on Nov 6, 2024

• Finish switch of API to C binding w/ Fortran wrapper

  godotalgorithm

  committed
  4cd2dbd

• Add missing header/wrapper files for API

  godotalgorithm

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  9f3453e

• Fix syntax for ifort's malloc/free

  godotalgorithm

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  ca9c1c8

Commits on Nov 7, 2024

• Fix more syntax for ifort's malloc/free

  godotalgorithm

  committed
  4e0bf5c

• Fix submodule syntax for Fortran API wrapper

  godotalgorithm

  committed
  e9fe886

• Add dllexport commands w/ preprocessor barriers to API

  godotalgorithm

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  d99326a

• Add API dllexport commands to submodule

  godotalgorithm

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  41beccd

• Remove dllexport commands in scope of subroutine interfaces

  godotalgorithm

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  56662c2

• Move dllexport commands to parent module interface block

  godotalgorithm

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  d073ba8

• Add dllexport commands to subroutine bodies in submodules

  godotalgorithm

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  6a67b28

• Suppress stdout output for MOPAC when run as API call

  godotalgorithm

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  8caa8b5

• Add return status to MOPAC API call

  godotalgorithm

  committed
  8f12de8

• Remove state allocations for empty states

  godotalgorithm

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  59980c4

• Temporary debug printing

  godotalgorithm

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  d05b447

• Adjust intent of API save operations

  godotalgorithm

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  4972293

• Zero-pad MOZYME state variables when their memory footprint is expanded

  godotalgorithm

  committed
  2167de9

Commits on Nov 8, 2024

• Add valgrind testing to API tester on Linux

  godotalgorithm

  committed
  1938c33

• Switch non-production Linux builds to debug

  godotalgorithm

  committed
  6cd4e1a

• Request more info from valgrind

  godotalgorithm

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  7451b89

• Don't trust stride when copying internal MOPAC arrays to API I/O

  godotalgorithm

  committed
  6446611

• Deactivate valgrind tests

  godotalgorithm

  committed
  6ccf65d

• Localize CMake source file inclusion for the API tester

  godotalgorithm

  committed
  cd0d325