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Port details
mrchem MultiResolution Chemistry
1.1.4_1 science Σ=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout 1.1.4_1Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2022-11-15 03:09:20
Last Update: 2026-02-16 14:07:00
Commit Hash: ef12990
License: GPLv3
WWW:
https://github.com/MRChemSoft/mrchem
Description: #
MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory). The code is being developed at the Hylleraas Centre for Quantum Molecular Sciences at UiT - The Arctic University of Norway.
Homepage    cgit ¦ Codeberg ¦ GitHub ¦ GitLab ¦ SVNWeb - no subversion history for this port

Manual pages: #
FreshPorts has no man page information for this port.
pkg-plist: as obtained via: make generate-plist #
Expand this list (155 items)
Collapse this list.
  1. /usr/local/share/licenses/mrchem-1.1.4_1/catalog.mk
  2. /usr/local/share/licenses/mrchem-1.1.4_1/LICENSE
  3. /usr/local/share/licenses/mrchem-1.1.4_1/GPLv3
  4. @comment bin/mrchem
  5. bin/mrchem.x
  6. include/MRChem/config.h
  7. include/MRChem/driver.h
  8. include/MRChem/mrchem.h
  9. include/MRChem/mrenv.h
  10. include/MRChem/parallel.h
  11. include/MRChem/version.h
  12. @comment %%PYTHON_SITELIBDIR%%/mrchem/CUBEparser.py
  13. @comment %%PYTHON_SITELIBDIR%%/mrchem/__init__.py
  14. @comment %%PYTHON_SITELIBDIR%%/mrchem/api.py
  15. @comment %%PYTHON_SITELIBDIR%%/mrchem/cli.py
  16. @comment %%PYTHON_SITELIBDIR%%/mrchem/config.py
  17. @comment %%PYTHON_SITELIBDIR%%/mrchem/helpers.py
  18. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/__init__.py
  19. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/api.py
  20. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/cli.py
  21. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/atoms.py
  22. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/exceptions.py
  23. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/getkw.py
  24. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/lexer.py
  25. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/__init__.py
  26. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/actions.py
  27. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/common.py
  28. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/core.py
  29. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py
  30. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/exceptions.py
  31. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/helpers.py
  32. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/results.py
  33. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/testing.py
  34. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/unicode.py
  35. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/pyparsing/util.py
  36. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/types.py
  37. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/utils.py
  38. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation.py
  39. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/validation_plumbing.py
  40. @comment %%PYTHON_SITELIBDIR%%/mrchem/input_parser/plumbing/views.py
  41. @comment %%PYTHON_SITELIBDIR%%/mrchem/periodictable.py
  42. @comment %%PYTHON_SITELIBDIR%%/mrchem/physical_constants.py
  43. @comment %%PYTHON_SITELIBDIR%%/mrchem/update_input_parser.py
  44. @comment %%PYTHON_SITELIBDIR%%/mrchem/validators.py
  45. share/MRChem/sad_basis/Ag.bas
  46. share/MRChem/sad_basis/Ag.dens
  47. share/MRChem/sad_basis/Al.bas
  48. share/MRChem/sad_basis/Al.dens
  49. share/MRChem/sad_basis/Ar.bas
  50. share/MRChem/sad_basis/Ar.dens
  51. share/MRChem/sad_basis/As.bas
  52. share/MRChem/sad_basis/As.dens
  53. share/MRChem/sad_basis/B.bas
  54. share/MRChem/sad_basis/B.dens
  55. share/MRChem/sad_basis/Be.bas
  56. share/MRChem/sad_basis/Be.dens
  57. share/MRChem/sad_basis/Br.bas
  58. share/MRChem/sad_basis/Br.dens
  59. share/MRChem/sad_basis/C.bas
  60. share/MRChem/sad_basis/C.dens
  61. share/MRChem/sad_basis/Ca.bas
  62. share/MRChem/sad_basis/Ca.dens
  63. share/MRChem/sad_basis/Cd.bas
  64. share/MRChem/sad_basis/Cd.dens
  65. share/MRChem/sad_basis/Cl.bas
  66. share/MRChem/sad_basis/Cl.dens
  67. share/MRChem/sad_basis/Co.bas
  68. share/MRChem/sad_basis/Co.dens
  69. share/MRChem/sad_basis/Cr.bas
  70. share/MRChem/sad_basis/Cr.dens
  71. share/MRChem/sad_basis/Cu.bas
  72. share/MRChem/sad_basis/Cu.dens
  73. share/MRChem/sad_basis/F.bas
  74. share/MRChem/sad_basis/F.dens
  75. share/MRChem/sad_basis/Fe.bas
  76. share/MRChem/sad_basis/Fe.dens
  77. share/MRChem/sad_basis/Ga.bas
  78. share/MRChem/sad_basis/Ga.dens
  79. share/MRChem/sad_basis/Ge.bas
  80. share/MRChem/sad_basis/Ge.dens
  81. share/MRChem/sad_basis/H.bas
  82. share/MRChem/sad_basis/H.dens
  83. share/MRChem/sad_basis/He.bas
  84. share/MRChem/sad_basis/He.dens
  85. share/MRChem/sad_basis/I.bas
  86. share/MRChem/sad_basis/I.dens
  87. share/MRChem/sad_basis/In.bas
  88. share/MRChem/sad_basis/In.dens
  89. share/MRChem/sad_basis/K.bas
  90. share/MRChem/sad_basis/K.dens
  91. share/MRChem/sad_basis/Kr.bas
  92. share/MRChem/sad_basis/Kr.dens
  93. share/MRChem/sad_basis/Li.bas
  94. share/MRChem/sad_basis/Li.dens
  95. share/MRChem/sad_basis/Mg.bas
  96. share/MRChem/sad_basis/Mg.dens
  97. share/MRChem/sad_basis/Mn.bas
  98. share/MRChem/sad_basis/Mn.dens
  99. share/MRChem/sad_basis/Mo.bas
  100. share/MRChem/sad_basis/Mo.dens
  101. share/MRChem/sad_basis/N.bas
  102. share/MRChem/sad_basis/N.dens
  103. share/MRChem/sad_basis/Na.bas
  104. share/MRChem/sad_basis/Na.dens
  105. share/MRChem/sad_basis/Nb.bas
  106. share/MRChem/sad_basis/Nb.dens
  107. share/MRChem/sad_basis/Ne.bas
  108. share/MRChem/sad_basis/Ne.dens
  109. share/MRChem/sad_basis/Ni.bas
  110. share/MRChem/sad_basis/Ni.dens
  111. share/MRChem/sad_basis/O.bas
  112. share/MRChem/sad_basis/O.dens
  113. share/MRChem/sad_basis/P.bas
  114. share/MRChem/sad_basis/P.dens
  115. share/MRChem/sad_basis/Pd.bas
  116. share/MRChem/sad_basis/Pd.dens
  117. share/MRChem/sad_basis/Rb.bas
  118. share/MRChem/sad_basis/Rb.dens
  119. share/MRChem/sad_basis/Rh.bas
  120. share/MRChem/sad_basis/Rh.dens
  121. share/MRChem/sad_basis/Ru.bas
  122. share/MRChem/sad_basis/Ru.dens
  123. share/MRChem/sad_basis/S.bas
  124. share/MRChem/sad_basis/S.dens
  125. share/MRChem/sad_basis/Sb.bas
  126. share/MRChem/sad_basis/Sb.dens
  127. share/MRChem/sad_basis/Sc.bas
  128. share/MRChem/sad_basis/Sc.dens
  129. share/MRChem/sad_basis/Se.bas
  130. share/MRChem/sad_basis/Se.dens
  131. share/MRChem/sad_basis/Si.bas
  132. share/MRChem/sad_basis/Si.dens
  133. share/MRChem/sad_basis/Sn.bas
  134. share/MRChem/sad_basis/Sn.dens
  135. share/MRChem/sad_basis/Sr.bas
  136. share/MRChem/sad_basis/Sr.dens
  137. share/MRChem/sad_basis/Tc.bas
  138. share/MRChem/sad_basis/Tc.dens
  139. share/MRChem/sad_basis/Te.bas
  140. share/MRChem/sad_basis/Te.dens
  141. share/MRChem/sad_basis/Ti.bas
  142. share/MRChem/sad_basis/Ti.dens
  143. share/MRChem/sad_basis/V.bas
  144. share/MRChem/sad_basis/V.dens
  145. share/MRChem/sad_basis/Xe.bas
  146. share/MRChem/sad_basis/Xe.dens
  147. share/MRChem/sad_basis/Y.bas
  148. share/MRChem/sad_basis/Y.dens
  149. share/MRChem/sad_basis/Zn.bas
  150. share/MRChem/sad_basis/Zn.dens
  151. share/MRChem/sad_basis/Zr.bas
  152. share/MRChem/sad_basis/Zr.dens
  153. @owner
  154. @group
  155. @mode
Collapse this list.
USE_RC_SUBR (Service Scripts)
  • no SUBR information found for this port
Dependency lines:
  • mrchem>0:science/mrchem
To install the port: #
cd /usr/ports/science/mrchem/ && make install clean
To add the package, run one of these commands:
  • pkg install science/mrchem
  • pkg install mrchem
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: mrchem
Flavors: there is no flavor information for this port. #
distinfo: #
TIMESTAMP = 1705555985 SHA256 (MRChemSoft-mrchem-v1.1.4_GH0.tar.gz) = 80724ee337d3d48af559342ee090d883c90662d2d60a1c5219a6a18c9bd32d6c SIZE (MRChemSoft-mrchem-v1.1.4_GH0.tar.gz) = 4241663
Packages (timestamps in pop-ups are UTC): #
mrchem
ABIaarch64amd64armv6armv7i386
FreeBSD:14:latest1.1.4_11.1.4_1-1.1.41.1.4_1
FreeBSD:14:quarterly1.1.4_11.1.4_1-1.1.41.1.4_1
FreeBSD:15:latest1.1.4_11.1.4_1n/a1.1.4n/a
FreeBSD:15:quarterly1.1.4_11.1.4_1n/a-n/a
FreeBSD:16:latest1.1.4_11.1.4_1n/a-n/a
Dependencies #
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies: #
  1. nlohmann-json>0 : devel/nlohmann-json
  2. cmake : devel/cmake-core
  3. ninja : devel/ninja
  4. eigen3.pc : math/eigen3
Library dependencies: #
  1. libmrcpp.so : science/mrcpp
  2. libxcfun.so : science/xcfun
  3. libmpich.so : net/mpich
This port is required by: #
for Run #
  1. science/py-mrchem
Configuration Options: #
===> The following configuration options are available for mrchem-1.1.4_1: ARCH_FLAGS=off: Enable architecture-specific compiler flags PYTHON=off: Python bindings or support ====> MPI (Message Passing Interface) support: you have to select exactly one of them NOMPI=off: Build without parallel processing support MPICH=on: Parallel processing support via MPICH OPENMPI=off: Parallel processing support via Open MPI ===> Use 'make config' to modify these settings
Options name: #
science_mrchem
USES: #
cmake:testing compiler:c++14-lang eigen:3 shebangfix mpi:mpich pkgconfig
FreshPorts was unable to extract/find any pkg message #
Master Sites: #
Expand this list (1 items)
Collapse this list.
  1. https://codeload.github.com/MRChemSoft/mrchem/tar.gz/v1.1.4?dummy=/
Collapse this list.

Number of commits found: 9 #

Commit History - (may be incomplete: for full details, see links to repositories near top of page)
CommitCreditsLog message
1.1.4_1
16 Feb 2026 14:07:00
commit hash: ef12990cc39d82550e96abbe39b7cab4e53ac98ecommit hash: ef12990cc39d82550e96abbe39b7cab4e53ac98ecommit hash: ef12990cc39d82550e96abbe39b7cab4e53ac98ecommit hash: ef12990cc39d82550e96abbe39b7cab4e53ac98e files touched by this commit		 Thierry Thomas (thierry) search for other commits by this committer 
*/*: bump PORTREVISION after the upgrade of MPICH
1.1.4
18 Jan 2024 05:54:06
commit hash: 755aa658080e59a4da13e1efa433ad966224dd4dcommit hash: 755aa658080e59a4da13e1efa433ad966224dd4dcommit hash: 755aa658080e59a4da13e1efa433ad966224dd4dcommit hash: 755aa658080e59a4da13e1efa433ad966224dd4d files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/mrchem: update 1.1.3 → 1.1.4

Reported by:	portscout
1.1.3_1
10 Dec 2023 10:23:11
commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9commit hash: 843da99a87b4c6b3953bcd4153ed1212636783c9 files touched by this commit		 Thierry Thomas (thierry) search for other commits by this committer 
*/*: bump PORTREVISION after the upgrade of MPICH to 4.1.2
1.1.3
24 Aug 2023 09:13:41
commit hash: f4c92dc95197e15c0147fa8aa6a1ef33b8c07059commit hash: f4c92dc95197e15c0147fa8aa6a1ef33b8c07059commit hash: f4c92dc95197e15c0147fa8aa6a1ef33b8c07059commit hash: f4c92dc95197e15c0147fa8aa6a1ef33b8c07059 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/{,py-}mrchem: update 1.1.2 → 1.1.3

Reported by:	portscout
1.1.2_1
23 Apr 2023 09:09:58
commit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5bcommit hash: 8d3e020ed032a8db00208994d0db646de7dc6f5b files touched by this commit		 Gerald Pfeifer (gerald) search for other commits by this committer 
*: Bump PORTREVISIONs for math/mpc update to 1.3.1
1.1.2
23 Jan 2023 08:17:39
commit hash: 695ef4c949962ddac3e17a1cca37a13cf94e7311commit hash: 695ef4c949962ddac3e17a1cca37a13cf94e7311commit hash: 695ef4c949962ddac3e17a1cca37a13cf94e7311commit hash: 695ef4c949962ddac3e17a1cca37a13cf94e7311 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/{,py-}mrchem: Update 1.1.1 -> 1.1.2

Reported by:	portscout
1.1.1
04 Dec 2022 06:48:24
commit hash: 8274ead1bac3de03918f4db9144d2c08e272a916commit hash: 8274ead1bac3de03918f4db9144d2c08e272a916commit hash: 8274ead1bac3de03918f4db9144d2c08e272a916commit hash: 8274ead1bac3de03918f4db9144d2c08e272a916 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/{,py-}mrchem: Update 1.1.0-20221026 -> 1.1.1

Reported by:	portscout
1.1.0.20221026
01 Dec 2022 18:42:20
commit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4acommit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4acommit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4acommit hash: 749db82df5fdb9d46e46af81bb610548ffc8bb4a files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
*/*: Change DISTVERSION to have a hyphen when it refers to a specific revision

When DISTVERSION contains the real version and a revision modifier,
such modifier should be separated with '-', not '.'
1.1.0.20221026
15 Nov 2022 03:06:47
commit hash: 297ec918b5fdb25b844c9c50d8bdd9059663b3b5commit hash: 297ec918b5fdb25b844c9c50d8bdd9059663b3b5commit hash: 297ec918b5fdb25b844c9c50d8bdd9059663b3b5commit hash: 297ec918b5fdb25b844c9c50d8bdd9059663b3b5 files touched by this commit		 Yuri Victorovich (yuri) search for other commits by this committer 
science/mrchem: New port: MultiResolution Chemistry

Number of commits found: 9

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